4-하이드록시-3-메틸-벤조산메틸에스테르

Methyl 4-hydroxy-3-methylbenzoate

HCID 11240684CAS 42113-13-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(O)c(C)c1
InChIKey: QBMHMOKIFSCFCX-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Methyl 4-hydroxy-3-methylbenzoate
IUPAC: methyl 4-hydroxy-3-methylbenzoate
현지명: 4-하이드록시-3-메틸-벤조산메틸에스테르
영어명: Methyl 4-hydroxy-3-methylbenzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

METHYL 4-HYDROXY-3-METHYLBENZOATE42113-13-3DTXSID604597374-Hydroxy-3-methylbenzoic acid, methyl esterRefChem:157622DTXCID70410556895-188-1QBMHMOKIFSCFCX-UHFFFAOYSA-N4-Hydroxy-3-methyl-benzoic acid methyl esterMFCD06203848Methyl 4-hydoxy-3-methylbenzoateMethyl 4-hydroxy-3-methyl-benzoate

이름 더 보기

4-하이드록시-3-메틸-벤조산메틸에스테르Methyl 3-methyl-4-hydroxybenzoateMethyl 4-hydroxy-3-Methylbenzoic acid3-methyl-4-hydroxybenzoic acid methyl ester

METHYL4-HYDROXY-3-METHYLBENZOATEbenzoic acid, 4-hydroxy-3-methyl-, methyl ester4-hydroxy-3-methylbenzoic acid methyl esterSCHEMBL172476SCHEMBL2455344ALBB-013959CL8573AKOS005174516

데이터베이스 식별자

CAS: 42113-13-3
PubChem CID: 11240684
DTXSID: DTXSID60459737
EC Number: 895-188-1
Nikkaji: J3.750.279K

물성

구조 계산 물성

XLogP: 1.2
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: 124 · 124-125℃
끓는 점: 282.9 · 282.9±20.0 °C(Predicted)
밀도: 1.169 · 1.169±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 8.7 · 8.70±0.18(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.