4-正丁氧基苯甲酰氯 | 33863-86-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-正丁氧基苯甲酰氯
• 中文别名: 4-丁氧基苯甲酰氯；对丁氧基苯酰氯；4-N-丁氧基苯(甲)酰氯
• 英文名称: 4-(n-butyloxy)benzoyl chloride
• 英文别名: 4-butoxybenzoyl chloride
• CAS: 33863-86-4
• 化学式: C₁₁H₁₃ClO₂
• mdl: MFCD00000689
• 分子量: 212.676
• InChiKey: KMGCTFHTBKBITO-UHFFFAOYSA-N

物化性质

• 沸点：
  160 °C8 mm Hg(lit.)
• 密度：
  1.122 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  如果按照规定使用和储存，则不会分解，未有已知危险反应。应避免与氧化物、水分等接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S27,S28,S36/37/39,S45
• 危险类别码：
  R34
• WGK Germany：
  3
• 海关编码：
  2918990090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  UN 3265 8/PG 2
• 危险性防范说明：
  P260,P264,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P321,P363,P405,P501
• 危险性描述：
  H314
• 储存条件：
  请将贮藏器密封，并将其存放在阴凉、干燥处。确保工作环境有良好的通风或排气设施。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-Butoxybenzoyl chloride
CAS-No. : 33863-86-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin corrosion (Category 1B)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns. Irritating to eyes and respiratory system.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H314 Causes severe skin burns and eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R34 Causes burns.
R36/37 Irritating to eyes and respiratory system.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S27 Take off immediately all contaminated clothing.
S28 After contact with skin, wash immediately with plenty of water.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C11H13ClO2
Molecular Weight : 212,67 g/mol
Component Concentration
4-Butoxybenzoyl chloride
CAS-No. 33863-86-4 -
EC-No. 251-703-6

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache,
Nausea, Aspiration or inhalation may cause chemical pneumonitis.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Exposure to moisture.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection
tested and approved under appropriate government standards such as NIOSH (US) or EN
166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: clear, liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 160 °C at 11 hPa - lit.
boiling range
g) Flash point 113 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 1,122 g/mL at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents, Strong bases
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. Material is extremely destructive to the tissue of
the mucous membranes and upper respiratory tract. Causes respiratory
tract irritation.
Ingestion May be harmful if swallowed. Causes burns.
Skin
May be harmful if absorbed through skin. Causes skin burns.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache,
Nausea, Aspiration or inhalation may cause chemical pneumonitis.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3265 IMDG: 3265 IATA: 3265
UN proper shipping name
ADR/RID: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (4-Butoxybenzoyl chloride)
IMDG: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (4-Butoxybenzoyl chloride)
IATA: Corrosive liquid, acidic, organic, n.o.s. (4-Butoxybenzoyl chloride)
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  4-正丁氧基苯甲酰氯 在 sodium tetrahydroborate 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 二甲基亚砜 为溶剂， 反应 28.0h， 生成 2,5-bis(4-n-butoxybenzoyloxy)benzyl alcohol
  参考文献：
  名称：

  Zhou, Qi-Feng; Li, Hui-Min; Feng, Xin-De, Molecular Crystals and Liquid Crystals (1969-1991), 1988, vol. 155, p. 73 - 82

  摘要：

  DOI：
• 作为产物：
  描述：

  对羟基苯甲酸 在 氯化亚砜 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 生成 4-正丁氧基苯甲酰氯
  参考文献：
  名称：

  通过一个新的同源系列研究液晶状态并评价其性质

  摘要：

  合成了一种新型同源系列 α-4-[4'-n-烷氧基苯甲酰氧基] 苯甲酰-β-3",4"-二甲氧基苯基乙烯并研究其液晶 (LC) 特性，以了解和建立分子间的关系。结构和液晶行为。合成了系列的十二个成员。除了系列的第一个成员之外的所有成员都是介形的。己氧基至十四烷氧基同源物在特征上具有近亲和线虫作用。乙氧基到戊氧基和十六烷氧基同系物仅表现出致线虫特性，没有形成近端中间相。对于相图中的近晶-向列和向列-各向同性转变曲线，观察到奇偶效应。近晶中间相显示为 SmA 或 SmC。向列中间相显示螺纹或纹影型纹理。光谱和分析数据证实了同源物的分子结构。近晶和向列的热稳定性分别为 115.6°C 和 156.6°C。近亲和致线虫中间相长度分别从 7°C 到 28°C 和从 7°C 到 52°C 不等。通过配备加热台的光学偏光显微镜观察转变温度。因此，目前研究的新型同源系列主要是生线虫和部分近端生的，具有中等

  DOI：

  10.1080/15421406.2013.803892
• 作为试剂：
  描述：

  resin-bound 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid 6-tert-butyl ester 在 烟酰氯 、 丙酰氯 、 N,N-二异丙基乙胺 、 异丁酰氯 、 4-正丁氧基苯甲酰氯 、 7-甲氧基苯并呋喃-2-甲酸 、 4-氟苯磺酰氯 、 4-乙酰基苯磺酰氯 、 1-萘磺酰氯 、 5-氯-2-甲氧基苯磺酰氯 、 对乙酰氨基苯甲酸 、 1-羟基苯并三唑 、 5-氯-1,3-二甲基-1H-吡唑-4-磺酰氯 、 N,N'-二异丙基碳二亚胺 、 2,4-二氟苯甲酸 作用下， 以 二氯甲烷 、 三氟乙酸 、 四氢呋喃 、 N,N-di-isopropylcarbodiimide 为溶剂， 反应 96.5h， 生成 6-(4-Fluoro-benzenesulfonyl)-2-isobutyrylamino-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid 、 6-(4-Acetylamino-benzoyl)-2-isobutyrylamino-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
  参考文献：
  名称：

  Bicyclic thiophene derivatives and combinatorial libraries thereof

  摘要：

  本发明涉及以下式子的新型双环硫吡啶衍生物化合物：1其中R1至R2、X和n具有本文所提供的含义。本发明还涉及包含两个或更多这样的化合物的组合式库，以及制备双环硫吡啶衍生物化合物的方法。

  公开号：

  US20030232994A1

文献信息

• N-[Diaminophosphinyl]arylcarboxamides
  申请人：Morton-Norwich Products, Inc.

  公开号：US04182881A1

  公开（公告）日：1980-01-08

  A series of N-[diaminophosphinyl]arylcarboxamides are useful as inhibitors of the enzyme urease.

  一系列N-[二氨基磷酰基]芳基羧酰胺可作为酶尿素酶的抑制剂。
• Nickel-Catalyzed Decarbonylative Cyanation of Acyl Chlorides
  作者：Zhenhua Wang、Xiu Wang、Yasuyuki Ura、Yasushi Nishihara

  DOI：10.1021/acs.orglett.9b02398

  日期：2019.9.6

  decarbonylative cyanation of acyl chlorides with trimethylsilyl cyanide has been achieved. This transformation is applicable to the synthesis of an array of nitrile compounds bearing a wide range of functional groups under neutral conditions. The step-by-step experimental studies revealed that the reaction sequences of the present catalytic reaction are oxidative addition, transmetalation, decarbonylation

  镍与三甲基甲硅烷基氰化物的镍催化脱羰氰化反应已实现。这种转变适用于在中性条件下合成一系列带有多种官能团的腈化合物。逐步的实验研究表明，本催化反应的反应顺序是氧化加成，重金属化，脱羰基和还原消除。
• Synthesis of 2-Substituted Propenes by Bidentate Phosphine-Assisted Methylenation of Acyl Fluorides and Acyl Chlorides with AlMe₃
  作者：Xiu Wang、Zhenhua Wang、Yuya Asanuma、Yasushi Nishihara

  DOI：10.1021/acs.orglett.9b01059

  日期：2019.5.17

  methylenation of acyl fluorides and acyl chlorides with substituted with aryl, alkenyl, and alkyl groups trimethylaluminum afforded an array of 2-substituted propene derivatives. The addition of a catalytic amount of DPPM increased an efficiency of the reactions. Trimethylaluminum as the methylenation reagent not only eliminates the presynthesis of methylene transfer reagent, but provides an efficient method for

  芳基，烯基和烷基三甲基铝取代的酰氟和酰氯的双膦膦化亚甲基化提供了一系列2取代的丙烯衍生物。催化量的DPPM的添加提高了反应效率。三甲基铝作为亚甲基化试剂，不仅消除了亚甲基转移试剂的预合成，而且为合成一系列2-取代的丙烯提供了一种有效的方法。
• Tricyclic benzazepine vasopressin antagonists
  申请人：American Cyanamid Company

  公开号：US05753648A1

  公开（公告）日：1998-05-19

  Tricyclic compound of the general Formula I: ##STR1## as defined herein which exhibit antagonist activity at V.sub.1 and/or V.sub.2 receptors and exhibit in vivo vasopressin antagonist activity, methods for using such compounds in treating diseases characterized by excess renal reabsorption of water, and process for preparing such compounds.

  三环化合物的一般公式I：##STR1##，如本文所述，具有V.sub.1和/或V.sub.2受体的拮抗剂活性，并在体内表现出抗利尿激素拮抗剂活性，使用这些化合物治疗以肾水过度重吸收为特征的疾病的方法，以及制备这些化合物的方法。
• Identification of Anti‐Mycobacterial Biofilm Agents Based on the 2‐Aminoimidazole Scaffold
  作者：T. Vu Nguyen、Bradley M. Minrovic、Roberta J. Melander、Christian Melander

  DOI：10.1002/cmdc.201900033

  日期：2019.5.6

  and decrease treatment duration. Using Mycobacterium smegmatis as a surrogate organism, we report the identification of two new 2-aminoimidazole compounds that inhibit and disperse mycobacterial biofilms, work synergistically with isoniazid and rifampicin to eradicate preformed M. smegmatis biofilms in vitro, are nontoxic toward Galleria mellonella, and exhibit stability in mouse plasma.

  结核病（TB）仍然是全球性的重大健康问题，因此迫切需要新的治疗方法。病原体结核分枝杆菌驻留在宿主巨噬细胞内并形成生物膜样群落的能力有助于该疾病的持久性和药物耐受性。可以预防或逆转生物膜样表型的化合物有可能与结核病抗生素一起使用，以克服这种耐受性并缩短治疗时间。我们使用耻垢分枝杆菌作为替代生物，报告了两种抑制和分散分枝杆菌生物膜的新的2-氨基咪唑化合物的鉴定，它们与异烟肼和利福平协同作用，可在体外根除预先形成的耻垢分枝杆菌生物膜，对马勒菌无毒，并展示小鼠血浆中的稳定性。