2-Chloro-3-methylbenzoic acid

HCID 139879CAS 15068-35-6

기본 정보

표준 SMILES: Cc1cccc(C(=O)O)c1Cl
InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.01345714

이름 및 식별자

우선 이름: 2-Chloro-3-methylbenzoic acid
IUPAC: 2-chloro-3-methylbenzoic acid
영어명: 2-Chloro-3-methylbenzoic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

2-Chloro-3-methylbenzoic acid15068-35-6DTXSID30164588RefChem:86195DTXCID5087079675-700-8LWOKLXMNGXXORN-UHFFFAOYSA-N2-Chloro-3-methyl-benzoic acidMFCD00079736Benzoic acid, 2-chloro-3-methyl-2-Chloro-3-methylbenzoicacid2-chloro-3-methyl benzoic acid

이름 더 보기

2-Chloro-3-Methyl2-Chloro-3-methylben3-methyl-2-chlorobenzoic acid2-Chloro-3-methylbenzoic Acid >2-CHLORO-3-METHYLBENZOIC ACID 98%CAS No.15068-35-6 2-Chloro-3-methylbenzoic acid

CK21712-Chloro-m-toluic AcidCS-W017671AC-3936SY014477EN300-117678FT-0600384SCHEMBL306828

데이터베이스 식별자

CAS: 15068-35-6
PubChem CID: 139879
DTXSID: DTXSID30164588
ChEMBL: CHEMBL3236914
EC Number: 675-700-8
Nikkaji: J2.649.666G

물성

구조 계산 물성

XLogP: 3.3
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: 142 · 142-144°C
끓는 점: 288.7 · 288.7±20.0 °C(Predicted)
밀도: 1.31 · 1.310±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.08 · 3.08±0.25(Predicted)
색상: White to Light yellow to Light orange
InChI: 1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N
SMILES: Cc1cccc(C(O)=O)c1Cl

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.