4-联苯-4-氯羧酸 | 5748-41-4

• 物质功能分类: 化学试剂 - 有机试剂 - 多环化合物
• 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-联苯-4-氯羧酸
• 中文别名: 4'-氯-4-联苯甲酸
• 英文名称: 4'-chlorobiphenyl-4-carboxylic acid
• 英文别名: 4′-chloro-[1,1′-biphenyl]-4-carboxylic acid；4-(4-Chlorophenyl)benzoic acid
• CAS: 5748-41-4
• 化学式: C₁₃H₉ClO₂
• 分子量: 232.666
• InChiKey: FIMRRWLTRBEAOM-UHFFFAOYSA-N

物化性质

• 熔点：
  293-296°C
• 沸点：
  398.5±25.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2916399090
• WGK Germany：
  3
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P305+P351+P338,P310,P330,P362+P364,P403+P233,P501
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H315,H318,H335,H410
• 储存条件：
  室温

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-(4-Chlorophenyl)benzoic acid
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 5748-41-4
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
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
Chronic aquatic toxicity (Category 2), H411
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn, N Harmful, Dangerous for the R22, R36/37/38, R51/53
environment
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
H411 Toxic to aquatic life with long lasting effects.
Precautionary statement(s)
P261 Avoid breathing dust.
P273 Avoid release to the environment.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 4'-Chlorobiphenyl-4-carboxylic acid
Formula : C13H9ClO2
CAS-No. : 5748-41-4
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-(4-Chlorophenyl)benzoic acid
CAS-No. 5748-41-4 Acute Tox. 4; Skin Irrit. 2; Eye <= 100 %
Irrit. 2; STOT SE 3; Aquatic
Chronic 2; H302, H315, H319,
H335, H411
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
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
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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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 dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. 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 formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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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
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
the environment must be avoided.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 289 - 291 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point not applicable
h) Evapouration 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 no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 4,165
octanol/water
p) Auto-ignition 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
Stable under recommended storage conditions.
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
In the event of fire: see section 5

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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 sensitisation
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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
Toxic to aquatic life with long lasting 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. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 3077 IMDG: 3077 IATA: 3077
UN proper shipping name
ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (4-(4-
Chlorophenyl)benzoic acid)
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (4-(4-
Chlorophenyl)benzoic acid)
IATA: Environmentally hazardous substance, solid, n.o.s. (4-(4-Chlorophenyl)benzoic acid)
Transport hazard class(es)
ADR/RID: 9 IMDG: 9 IATA: 9
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: yes IMDG Marine pollutant: yes IATA: yes
Special precautions for user
Further information
EHS-Mark required (ADR 2.2.9.1.10, IMDG code 2.10.3) for single packagings and combination
packagings containing inner packagings with Dangerous Goods > 5L for liquids or > 5kg for solids.

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-联苯-4-氯羧酸 在 三乙基硅烷 、 palladium diacetate 、 三甲基乙酸酐 、 1,4-双(二苯基膦)丁烷 作用下， 以 甲苯 为溶剂， 反应 15.0h， 以96%的产率得到4-氯联苯
  参考文献：
  名称：

  通过钯催化将羧酸高选择性降压还原为芳烃†

  摘要：

  芳基羧酸是化学合成中最丰富的底物之一，是无痕导向基团的完美例子，它是药物、天然产物和聚合物制备过程中许多过程的核心。在此，我们描述了一种通过明确定义的 Pd(0)/( II) 催化循环。该方法显示出非常广泛的底物范围，能够通过氧化还原中性机制将经典的酰基还原导向选择性脱羰。该反应的实用性在药物和天然产物的直接去功能化中得到了强调，并在与原脱羧正交的温和、氧化还原中性条件下使用可去除羧酸的一系列无痕过程中得到了进一步强调。进行了广泛的 DFT 计算以证明可逆氧化加成的优选选择性，并表明通用的氢原子转移 (HAT) 途径是可操作的。

  DOI：

  10.1039/c9sc00892f
• 作为产物：
  描述：

  4'-氯联苯-4-甲醛 在 sodium chlorite 、 双氧水 作用下， 以 四氢呋喃 为溶剂， 以42%的产率得到4-联苯-4-氯羧酸
  参考文献：
  名称：

  5-苯基取代的1-甲基-2-吡啶酮和4'-取代的联苯-4-羧酸。合成和评估类固醇5α-还原酶1和2的抑制剂

  摘要：

  描述了一系列5-苯基取代的1-甲基-2-吡啶酮（I）和4'-取代的联苯-4-羧酸（II）作为5α-还原酶（5alphaR）的新型AC环类固醇抑制剂的合成。通过二乙基（3-吡啶基）硼烷与芳基卤化物（1b-4b）之间的钯催化交叉偶联（Ishikura）反应，然后用1-甲基吡啶盐的亚铁氰化钠进行α-氧化，合成化合物1-4（I） 。抑制剂II（5-18）通过联苯（5a-10a）的两次连续Friedel-Crafts酰化反应，然后皂化得到相应的羧酸（5-10）或通过Suzuki交叉偶联反应得到4'-取代的联苯-4-甲醛11a-18a。后面的化合物经受Lindgren氧化，得到化合物11-18。测试了化合物对人和大鼠5alphaR1和2的抑制活性。测试化合物抑制5alphaR，表现出广泛的抑制效力。系列I中最好的化合物是N-（二环己基）-4-（1,2-二氢-1-甲基-2-氧代吡啶-5-基）苯甲酰胺4对人2型酶的IC（50）值10

  DOI：

  10.1016/s0968-0896(01)00293-0
• 作为试剂：
  描述：

  4-溴苯甲酸 、 、 disodium;carbonate 、 氯化锂 、 4-氯苯硼酸 在 四(三苯基膦)钯 水 、 乙二醇甲醚 、 4-联苯-4-氯羧酸 作用下， 以 甲苯 、 乙醇 为溶剂， 反应 24.25h， 生成 4-联苯-4-氯羧酸
  参考文献：
  名称：

  Methods of screening for SCAP antagonists

  摘要：

  本发明涉及一种筛选治疗剂的方法，定义为SCAP拮抗剂，用于对抗与升高脂质水平相关的疾病，该方法包括在存在和不存在该剂的情况下检测或测定控制SCAP拮抗剂和SCAP之间的转录活性或结合程度或结果。还声明了通过这种方法鉴定的SCAP拮抗剂治疗剂，并用于对抗与升高脂质水平相关的疾病。

  公开号：

  US20030224348A1

文献信息

• Inhibitors of cathepsin S
  申请人：IRM LLC

  公开号：US20040198780A1

  公开（公告）日：2004-10-07

  The present invention provides compounds, compositions and methods for the selective inhibition of cathepsin S. In a preferred aspect, cathepsin S is selectively inhibited in the presence of at least one other cathepsin isozyme (e.g., cathespin K). The present invention also provides methods for treating a disease state in a subject by selectively inhibiting cathepsin S.

  本发明提供了用于选择性抑制蛋白酶S的化合物、组合物和方法。在一个优选方面，当至少存在另一种蛋白酶同工酶（例如，蛋白酶K）时，选择性地抑制蛋白酶S。本发明还提供了通过选择性抑制蛋白酶S来治疗受试者疾病状态的方法。
• [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE
  申请人：BIOMARIN PHARM INC

  公开号：WO2020257487A1

  公开（公告）日：2020-12-24

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with a defect in glyoxylate metabolism, for example a disease or disorder associated with the enzyme glycolate oxidase (GO) or alterations in oxalate metabolism. Such diseases or disorders include, for example, disorders of glyoxylate metabolism, including primary hyperoxaluria, that are associated with production of excessive amounts of oxalate.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。
• Piperazine and homopiperazine compounds
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030153556A1

  公开（公告）日：2003-08-14

  Compounds are provided having a piperazine or homopiperazine ring which are useful in the treatment of thrombosis.

  提供了具有哌嗪或同源哌嗪环的化合物，这些化合物在治疗血栓症方面很有用。
• Glutamate aggrecanase inhibitors
  申请人：Sum Phaik-Eng

  公开号：US20070043066A1

  公开（公告）日：2007-02-22

  The present invention relates to modulators of metalloproteinase activity.

  本发明涉及金属蛋白酶活性调节剂。
• Amidocarboxylic acid derivatives
  申请人：Sankyo Company, Limited

  公开号：US06528525B1

  公开（公告）日：2003-03-04

  Amidocarboxylic acid derivatives of the formula: wherein R1 represents a hydrogen atom, etc.; R2 represents an alkylene group; R3 represents a hydrogen atom, etc.; R4 represents a hydrogen atom, etc.; X represents a substituted or unsubstituted aryl group, etc.,; Y represents an oxygen atom, etc.; Z represents an alkylene group, etc.; and W represents an alkyl group, etc.; and pharmacologically acceptable salts thereof and pharmacologically acceptable esters thereof are useful as the active ingredient of pharmaceutical compositions. They may be used to treat specified diseases, including diabetes mellitus, hyperlipemia, arteriosclerosis, hypertension, etc.

  公式为：其中R1代表氢原子，等等；R2代表烷基团；R3代表氢原子，等等；R4代表氢原子，等等；X代表取代或未取代的芳基团，等等；Y代表氧原子，等等；Z代表烷基团，等等；W代表烷基团，等等；以及其药理学上可接受的盐和药理学上可接受的酯作为药物组合物的活性成分是有用的。它们可用于治疗特定疾病，包括糖尿病、高脂血症、动脉硬化、高血压等。