메틸4-하이드록시-2-메틸벤조에이트

Methyl 4-hydroxy-2-methylbenzoate

HCID 12351986

기본 정보

CAS: 57556-31-7
표준 SMILES: COC(=O)c1ccc(O)cc1C
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

개요

Methyl 4-hydroxy-2-methylbenzoate has been reported in Talaromyces pinophilus and Liriodendron tulipifera with data available.

이름 및 식별자

우선 이름: Methyl 4-hydroxy-2-methylbenzoate
IUPAC: methyl 4-hydroxy-2-methylbenzoate
현지명: 메틸4-하이드록시-2-메틸벤조에이트
영어명: Methyl 4-hydroxy-2-methylbenzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

methyl 4-hydroxy-2-methylbenzoate57556-31-7DTXSID70493405RefChem:157619DTXCID70444215Methyl 4-hydroxy-2-methylbenzoic acid691-019-9MFCD09752667Benzoic acid, 4-hydroxy-2-methyl-, methyl estermethyl 4-hydroxy-2-methyl-benzoatemethyl 2-methyl-4-hydroxybenzoate4-hydroxy-2-methyl-benzoic acid methyl ester

이름 더 보기

메틸4-하이드록시-2-메틸벤조에이트4-Hydroxy-2-methylbenzoic acid methyl esterHemihydrate of 4-hydroxy-3-chlorobenzoic acid

SCHEMBL131661methyl4-hydroxy-2-methylbenzoateFINKSGWSFINKSGWSBJRISB-UHFFFAOYSA-NMethyl-4-HydroxybenzoesauremethylesterAKOS006327533FM67704DA-18181

데이터베이스 식별자

CAS: 57556-31-7
PubChem CID: 12351986
DTXSID: DTXSID70493405
EC Number: 691-019-9
Nikkaji: J2.003.315K

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 106 · 106-110℃
끓는 점: 275 ℃ · 275℃
밀도: 1.169 · 1.169
인화점: 117 ℃ · 117℃
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 8.47 · 8.47±0.18(Predicted)
InChI: InChI=1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.