3-(クロロメチル)安息香酸

3-(Chloromethyl)benzoic acid

HCID 241752

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基本情報

CAS: 31719-77-4
標準SMILES: O=C(O)c1cccc(CCl)c1
InChIKey: PBSUMBYSVFTMNG-UHFFFAOYSA-N
分子式: C8H7ClO2
平均分子量: 170.59 g/mol
単同位体質量: 170.01345714

名称と識別子

優先名称: 3-(Chloromethyl)benzoic acid
IUPAC: 3-(chloromethyl)benzoic acid
現地名: 3-(クロロメチル)安息香酸
英語名: 3-(Chloromethyl)benzoic acid
分子式: C8H7ClO2
分子量: 170.59

名称と別名

3-(Chloromethyl)benzoic acid31719-77-4DTXSID00287192RefChem:275303DTXCID40238340627-977-1InChI=1/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11MFCD001919223-(Chloromethyl)benzoicAcid3-chloromethylbenzoic acidBenzoic acid, 3-(chloromethyl)-NSC49611

名称をさらに表示

3-(クロロメチル)安息香酸NSC 49611α-chloro-m-toluic acid3-(Chloromethyl)BenzoicBedaquiline Impurity 106m-Chloromethylbenzoic acidALPHA-CHLORO-M-TOLUIC ACID3-(CHLOROMETHYL) BENZOIC ACID 98%metachloromethylbenzenemacetic acid

a-Chloro-m-toluic acid3-Chloromethyl-benzoic acidSCHEMBL46680CHEMBL671503-(chloromethyl)-benzoic acidSCHEMBL28410476STR052653-(Chloromethyl)benzoic acid, 97%

データベース識別子

CAS: 31719-77-4
PubChem CID: 241752
DTXSID: DTXSID00287192
ChEMBL: CHEMBL67150
EC Number: 627-977-1
Nikkaji: J402.363C

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 136 · 136-138 °C (lit.)
沸点: 327.2 · 327.2±25.0 °C(Predicted)
比重(密度): 1.315 · 1.315±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 20 mg/mL、透明 · メタノール: 20 mg/mL、透明
酸解離定数(Pka): 4.09 · 4.09±0.10(Predicted)
外見: solid
色: White
BRN: 637114 · 637114
InChI: 1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: PBSUMBYSVFTMNG-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(CCl)c1
CAS データベース: 31719 · 31719-77-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

安全データ

F: 19
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2916399090
risk_code: 36/37/38-34-20/21/22
hazard_code: Xi,C
safety_code: 26-36-45-36/37/39
hazard_class: 8
packing_group: Ⅱ
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用3-(Chloromethyl)benzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

一般的な説明3-(Chloromethyl)benzoic acid (m-Chloromethylbenzoic acid) is a meta-substituted benzoic acid derivative. Correlations between Hammett substituent constants and calculated dipole moments and molecular transform and normalized molecular moment structure indices for m-chloromethylbenzoic acid was investigated. Hammett constants were observed to be linearly related only to the normalized charge moment index.