4-클로로-3-메틸벤조산

4-Chloro-3-methylbenzoic acid

HCID 282989CAS 7697-29-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C(=O)O)ccc1Cl
InChIKey: MRUKIIWRMSYKML-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.01345714

이름 및 식별자

우선 이름: 4-Chloro-3-methylbenzoic acid
IUPAC: 4-chloro-3-methylbenzoic acid
현지명: 4-클로로-3-메틸벤조산
영어명: 4-Chloro-3-methylbenzoic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

4-Chloro-3-methylbenzoic acid7697-29-2Benzoic acid, 4-chloro-3-methyl-m-Toluic acid, 4-chloro-DTXSID20300473RefChem:98435DTXCID70251608616-415-0InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)LWOKLXMNGXXORN-UHFFFAOYSA-MRUKIIWRMSYKML-UHFFFAOYSA-N4-Chloro-m-toluic Acid

이름 더 보기

4-클로로-3-메틸벤조산oro-3-methyL4-Chloro-3-Methyl4-Chloro-3-methylben4-Chloro-3-toluic acid4-Chloro-3-methylbenzoicaci3-methyl-4-chlorobenzoic acidBenzoic acid,4-chloro-3-Methyl-4-Chloro-3-methylbenzoic Acid >

4-Chloro-3-Methyl-Benzoic AcidMFCD000458534-Chloro-3-methylbenzoicacid4-chloro-3-methyl benzoic acidUNII-RVZ2R7F8LTNSC137157RVZ2R7F8LTCK2202

데이터베이스 식별자

CAS: 7697-29-2
PubChem CID: 282989
DTXSID: DTXSID20300473
UNII: RVZ2R7F8LT
EC Number: 616-415-0
Nikkaji: J266.744D

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 216 °C · 216 °C
끓는 점: 299 · 299.0±20.0 °C(Predicted)
밀도: 1.31 · 1.310±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.04 · 4.04±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 1936535 · 1936535
InChI: InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: MRUKIIWRMSYKML-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(C)=C1

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.