CAS 55289-05-9 Methyl 3-hydroxy-2-methylbenzoate (HCID 12488879)

기본 정보

CAS: 55289-05-9
표준 SMILES: COC(=O)c1cccc(O)c1C
InChIKey: PJSKJGYGIBLIAS-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Methyl 3-hydroxy-2-methylbenzoate
IUPAC: methyl 3-hydroxy-2-methylbenzoate
현지명: 메틸3-하이드록시-2-메틸벤조에이트
영어명: Methyl 3-hydroxy-2-methylbenzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

METHYL 3-HYDROXY-2-METHYLBENZOATE55289-05-9DTXSID70500143RefChem:355029DTXCID30450953812-104-0MFCD09038292Benzoic acid, 3-hydroxy-2-methyl-, methyl esterSCHEMBL199162CL93293-Hydroxy-2-methylbenzoic acid methyl ester3-Hydroxy-2-methylbenzoic acid methyl ester; Methyl 2-methyl-3-hydroxybenzoate

이름 더 보기

메틸3-하이드록시-2-메틸벤조에이트RSYY(Apremilast)-38

SCHEMBL29549184Methyl 2-methyl-3-hydroxybenzoatemethyl 3-hydroxy-2-methyl-benzoateAKOS006331912FM70021NM-0021METHYL3-HYDROXY-2-METHYLBENZOATESY123476

데이터베이스 식별자

CAS: 55289-05-9
PubChem CID: 12488879
DTXSID: DTXSID70500143
EC Number: 812-104-0
Nikkaji: J3.473.827K

물성

구조 계산 물성

XLogP: 1.8
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: 66 · 66-67 °C(Solv: hexane (110-54-3))
끓는 점: 282.2 · 282.2±20.0 °C(Predicted)
밀도: 1.169 · 1.169±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.5 · 9.50±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.