4-히드록시-3-메틸벤조산

4-Hydroxy-3-methylbenzoic acid

HCID 68138CAS 499-76-3

기본 정보

표준 SMILES: Cc1cc(C(=O)O)ccc1O
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

개요

4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a monohydroxybenzoic acid and a member of toluenes.

이름 및 식별자

우선 이름: 4-Hydroxy-3-methylbenzoic acid
IUPAC: 4-hydroxy-3-methylbenzoic acid
현지명: 4-히드록시-3-메틸벤조산
영어명: 4-HYDROXY-3-METHYLBENZOIC ACID
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

4-Hydroxy-3-methylbenzoic acid499-76-34-Hydroxy-m-toluic acid3-methyl-4-hydroxybenzoic acid4,3-Cresotic acidBenzoic acid, 4-hydroxy-3-methyl-BFE7E9FED4DTXSID50198148EINECS 207-890-1CHEBI:85239RefChem:523840DTXCID80120639

이름 더 보기

4-하이드록시-m-톨루엔산4-히드록시-3-메틸벤조산4-하이드록시-3-메틸벤조산4,3-CresoticacidAKOS BBS-00004298RARECHEM AL BE 06934-HYDROXY-3-METHYLBE4-Hydroxy-m-toluicacid4-Hydroxy-3-methylbenzoicAcid>Benzoic acid, 4-hydroxy-3-Methyl-4-Hydroxy-3-methylbenzoic acid 97%

207-890-14-Hydroxy-3-methyl-benzoic acidMFCD002701054-Hydroxy-3-MethylbenzoicAcid4-Hydroxy-m-toluate3-Methyl-4-hydroxybenzoate4-Hydroxy-3-methylbenzoateSCHEMBL172420

데이터베이스 식별자

CAS: 499-76-3
PubChem CID: 68138
DTXSID: DTXSID50198148
ChEBI: CHEBI:85239
UNII: BFE7E9FED4
EC Number: 207-890-1
Nikkaji: J182.249G

물성

구조 계산 물성

XLogP: 0.9
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

Solubility11.6 mg/mL at 100 °C

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

물리화학적 성질

녹는점: 173 · 173-177 °C
끓는 점: 112 °C · 112 °C(Press: 1 Torr)
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 · 4+-.0.10(Predicted)
색상: Light yellow to Yellow to Orange
InChI: 1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1O)C(O)=O

화학적 성질

Orange-red powder or solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.