氯化3-甲基-4-硝基苯甲基 | 18515-14-5

• 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: 氯化3-甲基-4-硝基苯甲基
• 中文别名: 3-甲基-4-硝基苄基氯；3-甲基-4-硝基氯苄
• 英文名称: 3-methyl-4-nitrobenzyl chloride
• 英文别名: 4-(chloromethyl)-2-methyl-1-nitro-benzene；alpha-Chloro-3-methyl-4-nitrotoluene；4-(chloromethyl)-2-methyl-1-nitrobenzene
• CAS: 18515-14-5
• 化学式: C₈H₈ClNO₂
• 分子量: 185.61
• InChiKey: DLYHOEXVOPOBAJ-UHFFFAOYSA-N

物化性质

• 沸点：
  299.1±25.0 °C(Predicted)
• 密度：
  1.277±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2904909090

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-METHYL-4-NITROBENZYL CHLORIDE
CAS-No. : 18515-14-5
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)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns.
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.
Precautionary statement(s)
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.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
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
: α-chloro-3-methyl-4-nitrotoluene
Synonyms
Formula : C8 H8 Cl N O2
Molecular Weight : 185,61 g/mol
Component Concentration
α-chloro-3-methyl-4-nitrotoluene
CAS-No. 18515-14-5 -
EC-No. 242-392-8

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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
Contact with eyes can cause:, Lachrymation, Material is extremely destructive to tissue of the mucous
membranes and upper respiratory tract, eyes, and skin., Inhalation may provoke the following symptoms:,
spasm, inflammation and edema of the bronchi, spasm, inflammation and edema of the larynx,
pneumonitis, pulmonary edema, Symptoms and signs of poisoning are:, burning sensation, Cough,
wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
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, nitrogen oxides (NOx), 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 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.
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: liquid
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 107 °C at 0,533 hPa
boiling range
g) Flash point > 110 °C
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 1,251 g/cm3
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,368
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
Strong oxidizing agents
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
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
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
Specific target organ toxicity - single exposure
no data available
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.
Ingestion May be harmful if swallowed. Causes burns.
Skin May be harmful if absorbed through skin. Causes skin burns.
Eyes Causes eye burns. Causes eye burns.
Signs and Symptoms of Exposure
Contact with eyes can cause:, Lachrymation, Material is extremely destructive to tissue of the mucous
membranes and upper respiratory tract, eyes, and skin., Inhalation may provoke the following symptoms:,
spasm, inflammation and edema of the bronchi, spasm, inflammation and edema of the larynx,
pneumonitis, pulmonary edema, Symptoms and signs of poisoning are:, burning sensation, Cough,
wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
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. (α-chloro-3-methyl-4-nitrotoluene)
CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (α-chloro-3-methyl-4-nitrotoluene)
IMDG:
Corrosive liquid, acidic, organic, n.o.s. (α-chloro-3-methyl-4-nitrotoluene)
IATA:
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: III IMDG: III IATA: III
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：

  氯化3-甲基-4-硝基苯甲基 在 铁粉 、 potassium carbonate 、 溶剂黄146 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 2-(4-{[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2-methylphenyl)-1H-isoindole-1,3(2H)-dione
  参考文献：
  名称：

  Insecticidal Benzenedicarboxamide Derivative

  摘要：

  本发明涉及一种新型苯二甲酰胺衍生物及其作为杀虫剂的用途，其化学式为(I)，其中化学基团W1至W9，以及R1至R3如本文所定义。

  公开号：

  US20110184188A1
• 作为产物：
  描述：

  1,3-二甲基-4-硝基苯 在 chromium(VI) oxide 、 硫酸 、 aluminum isopropoxide 、 三氯化磷 作用下， 以 乙醇 、 氯仿 、 溶剂黄146 、 异丙醇 为溶剂， 生成 氯化3-甲基-4-硝基苯甲基
  参考文献：
  名称：

  硝基对侧链反应性的影响。第四部分 通过3-位和5-位甲基的空间效应抑制4-硝基苄基氯中α-质子的提取

  摘要：

  由4-硝基苄基氯的快速α-质子萃取通过在二恶烷碱，导致由α-形成4,4'-二硝基二的ë 1的cB机构（速率决定步骤是形成卡宾中间的），是在3-位被一个甲基极大地阻滞，而在3-和5-位被两个甲基完全抑制；而是由S N形成醇和醚2通过碱和所形成的醇盐置换卤素。动力学研究以及对Arrhenius参数的评估，无论是单独还是在添加的醇盐存在下，在二恶烷中用碱将氯化物与氯化物一起使用，都清楚地表明了甲基的空间效应。氯化物和相关结构的红外和紫外光谱对结果产生了很大的影响。

  DOI：

  10.1039/j29670001154
• 作为试剂：
  描述：

  3-甲基-4-硝基苄醇 、 N,N-二甲基甲酰胺 、 氯化亚砜 在 氯化3-甲基-4-硝基苯甲基 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以thus 2.2 g of an oil, 3-methyl-4-nitrobenzyl chloride, was obtained的产率得到氯化3-甲基-4-硝基苯甲基
  参考文献：
  名称：

  Pyrimidinedione compounds, method of producing the same and

  摘要：

  一种嘧啶二酮衍生物化合物具有基本骨架，其中苯基部分和嘧啶二酮部分由含有至少两个氮原子的烷基链连接的结构相连。该嘧啶二酮衍生物对治疗心律失常具有医疗用途。

  公开号：

  US05008267A1

文献信息

• NITROBENZYL DERIVATIVES OF ANTI-CANCER AGENTS
  申请人：OBI PHARMA, INC.

  公开号：US20180086693A1

  公开（公告）日：2018-03-29

  Provided herein are compounds of formula I, wherein the variables are defined herein, processes of making them, and methods of treating cancer comprising administering such compounds.

  本文提供了公式I的化合物，其中变量在此处定义，制备它们的方法，以及包括给予这些化合物的治疗癌症方法。
• [EN] INSECTICIDAL PHTHALAMIDE DERIVATIVES<br/>[FR] DERIVES DE PHTALAMIDES INSECTICIDES
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2004080984A1

  公开（公告）日：2004-09-23

  Novel insecticidal phthalamide derivatives of the formula (I), in which is a 5- or 6- membered heterocyclic group, a plurality of processes for preparing these compounds and their use for controlling pests.

  新型杀虫酰胺衍生物的化学式（I），其中是一个5-或6-成员杂环基团，多种制备这些化合物的过程以及它们用于控制害虫的用途。
• [EN] N1 - ((PYRAZOL-1-YMETHYL) -2-METHYLPHENYL)- PHATALAMIDE DERIVATIVES AND RELATED COMPOUNDS INSECTICIDES<br/>[FR] DERIVES DE N1 - ((PYRAZOL-1-YMETHYL) -2-METHYLPHENYL)- PHATALAMIDE ET COMPOSES INSECTICIDES ASSOCIES
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2005095351A1

  公开（公告）日：2005-10-13

  Novel benzenedicarboxamides of the formula (I) wherein X represents hydrogen, halogen atom, nitro, C1-6alkylsulfonyloxy, C1-6alkylsulfinyl, C1-6alkylsulfenyl or C1-6alkylsulfonyl, R1 represents C1-6alkyl, C1-6alkylthio-C1-6alkyl, C1-6alkylsulfinyl- C1-6alkyl or C1-6 alkylsulfonyl- C1-6alkyl, Y represents halogen or C1-6alkyl, m represents 0 or 1, A represents O, S, SO, SO2, CH2 or CH(CH3), and Q represents a 5- or 6-membered heterocyclic group that contains at least one hetero atom selected from the group consisting of N, O and S and can be optionally substituted; processes for their preparation, their intermediates and their use as insecticides.

  式（I）中的新型苯二甲酰胺，其中X代表氢、卤素原子、硝基、C1-6烷基磺酰氧基、C1-6烷基亚砜基、C1-6烷基硫基或C1-6烷基磺基，R1代表C1-6烷基、C1-6烷基硫基-C1-6烷基、C1-6烷基亚砜基-C1-6烷基或C1-6烷基磺酰基-C1-6烷基，Y代表卤素或C1-6烷基，m代表0或1，A代表O、S、SO、SO2、CH2或CH(CH3)，Q代表含有至少一种异原子（N、O和S）的5-或6元杂环基，并可选择性地取代；它们的制备方法、它们的中间体以及它们作为杀虫剂的用途。
• Synthesis of 3-Benzylphthalide Derivatives by Using a TDAE Strategy
  作者：Patrice Vanelle、Maroua Ibrahimi、Omar Khoumeri、Raoudha Abderrahim、Thierry Terme

  DOI：10.1055/a-1290-8349

  日期：2021.2

  A one-pot synthesis of new 3-benzylphthalide derivatives was developed by using a strategy based on tetrakis(dimethylamino)ethylene (TDAE). The reactions in the presence of TDAE of substituted benzyl chlorides with methyl 2-formylbenzoate or of substituted methyl-2-formylbenzoates with 4-nitrobenzyl chloride furnished the corresponding isobenzofuran-1(3H)-one products in moderate to good yields.

  使用基于四（二甲氨基）乙烯 (TDAE) 的策略开发了新型 3-苄基苯酞衍生物的一锅法合成。在 TDAE 存在下，取代苄基氯与 2-甲酰基苯甲酸甲酯或取代 2-甲酰基苯甲酸甲酯与 4-硝基苄基氯的反应以中等至良好的产率提供相应的异苯并呋喃-1(3H)-酮产物。
• Synthesis, Biological Activity of Pyrimidine Linked with Morpholinophenyl Derivatives
  作者：Sridevi Gorle、Suresh Maddila、Santosh Chokkakula、Palakondu Lavanya、Moganavelli Singh、Sreekanth B. Jonnalagadda

  DOI：10.1002/jhet.2498

  日期：2016.11

  A new series of 5‐fluoro‐N4‐(3‐(4‐substitutedbenzylamino)phenyl)‐N2‐(4‐morpholinophenyl)pyrimidine‐2,4‐diamine derivatives (7a, 7b, 7c, 7d, 7e, 7f, 7g, 7h, 7i, 7j) are prepared from using an intermediate compound 5‐fluoro‐N4‐(3‐(aminophenyl)‐N2‐(4‐morpholinophenyl)pyrimidine‐2,4‐diamine (5). The structures of the newly synthesized products are established from their spectral 1H‐NMR, 13C‐NMR, 19F‐NMR

  一系列新的5-氟N 4-（3-（4-取代的苄基氨基）苯基）-N 2-（4-吗啉代苯基）嘧啶-2,4-二胺衍生物（7a，7b，7c，7d，7e，7f，7g，7h，7i，7j）是使用中间体化合物5-氟N 4-（3-（氨基苯基）-N 2-（4-吗啉代苯基）嘧啶-2,4-二胺（5）制备的。新合成产物的结构由其光谱1确定H-NMR，13 C-NMR，19 F-NMR，ESI-MS和分析数据。在这里，我们报告合成的化合物和杀幼虫活性。筛选所有化合物在24、48和78小时暴露时对第三龄幼虫的显着杀幼虫活性，并将其值与标准药物Malathion进行比较。化合物7i，7a，7c，7f和7j显示出显着的活性。但是化合物7b，7e，7d和7h 与上述化合物和标准药物马拉硫磷相比，由于具有温和的吸电子基团，如苄基环上连接的三氟，氟，羟基，硝基和甲氧基衍生物，因此具有优异的活性。