4-히드록시-2-메틸벤조산

4-Hydroxy-o-toluic acid

HCID 68475CAS 578-39-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(O)ccc1C(=O)O
InChIKey: BBMFSGOFUHEVNP-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

개요

4-hydroxy-2-methylbenzoic acid is a hydroxybenzoic acid.

이름 및 식별자

우선 이름: 4-Hydroxy-o-toluic acid
IUPAC: 4-hydroxy-2-methylbenzoic acid
현지명: 4-히드록시-2-메틸벤조산
영어명: 4-Hydroxy-2-methylbenzoic acid
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

4-hydroxy-2-methylbenzoic acid578-39-24-Hydroxy-o-toluic acid4,2-Cresotic acidBenzoic acid, 4-hydroxy-2-methyl-2-methyl-4-hydroxybenzoic acidU4NMG5AH8REINECS 209-422-1NSC 85496NSC-85496DTXSID10206490RefChem:99266

이름 더 보기

4-히드록시-2-메틸벤조산4-하이드록시-o-톨루산4-하이드록시-2-메틸벤조산984-HYDROXY-2-METHYLBE4-Hydroxy-2-methylbenzoicAcid>Benzoic acid, 4-hydroxy-2-Methyl-4-HYDROXY-2-METHYLBENZOIC ACID 984-Hydroxy-2-Methylbenzoic acid 98%4-Hydroxy-o-toluic acid, 4-Carboxy-m-cresol4-Hydroxy-2-Methyl benzoic acid/4-hydroxy-o-toluic acid

4-hydroxy-2-methylbenzoateDTXCID10128981209-422-1MFCD021822614-hydroxy-2-methyl-benzoic acid4-hydroxy-2-methylbenzoicacidNSC85496Mesalazine Impurity 40

데이터베이스 식별자

CAS: 578-39-2
PubChem CID: 68475
DTXSID: DTXSID10206490
ChEMBL: CHEMBL4250257
ChEBI: CHEBI:167791
UNII: U4NMG5AH8R
EC Number: 209-422-1
Nikkaji: J95.430F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 177 · 177-181 °C
끓는 점: 339.1 · 339.1±30.0 °C(Predicted)
밀도: 1.304 · 1.304±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.46 · 4.46±0.25(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: BBMFSGOFUHEVNP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C=C1C

화학적 성질

White or pink crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 2
HS 번호: 29182900
risk_code: 22-41
hazard_code: Xn
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

하류 제품

2-Hydroxy-6-methylbenzoic acid

공급사50 곳

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