3-(클로로메틸)벤조산

3-(Chloromethyl)benzoic acid

HCID 241752CAS 31719-77-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc(CCl)c1
InChIKey: PBSUMBYSVFTMNG-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.01345714

이름 및 식별자

우선 이름: 3-(Chloromethyl)benzoic acid
IUPAC: 3-(chloromethyl)benzoic acid
현지명: 3-(클로로메틸)벤조산
영어명: 3-(Chloromethyl)benzoic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

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

이름 더 보기

3-(클로로메틸)벤조산NSC 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%

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 136 · 136-138 °C (lit.)
끓는 점: 327.2 · 327.2±25.0 °C(Predicted)
밀도: 1.315 · 1.315±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 20 mg/mL, · 메탄올: 20mg/mL, 투명
산도 계수 (pKa): 4.09 · 4.09±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2916399090
risk_code: 36/37/38-34-20/21/22
hazard_code: Xi,C
safety_code: 26-36-45-36/37/39
포장분류: Ⅱ
위험 등급: 8
F 고인화성물질: 19
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도3-(Chloromethyl)benzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

일반 설명3-(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.