4-메톡시-3-메틸벤질알코올

(4-Methoxy-3-methylphenyl)methanol

HCID 14457544

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 114787-91-6
표준 SMILES: COc1ccc(CO)cc1C
InChIKey: UVIIQYUUEVQCOR-UHFFFAOYSA-N
분자식: C9H12O2
평균 분자량: 152.19 g/mol
단동위원소 질량: 152.08372962

이름 및 식별자

우선 이름: (4-Methoxy-3-methylphenyl)methanol
IUPAC: (4-methoxy-3-methylphenyl)methanol
현지명: 4-메톡시-3-메틸벤질알코올
영어명: 4-METHOXY-3-METHYLBENZYL ALCOHOL
분자식: C9H12O2
분자량: 152.19

이름 및 동의어

114787-91-6(4-Methoxy-3-Methylphenyl)MethanolDTXSID00560573RefChem:208854DTXCID305113514-Methoxy-3-methylbenzyl alcoholBenzenemethanol, 4-methoxy-3-methyl-MFCD000603573-methyl-4-methoxybenzyl alcoholSCHEMBL3022831SCHEMBL30228334-methoxy-3-methylbenzylalcohol

이름 더 보기

4-메톡시-3-메틸벤질알코올RARECHEM AL BD 0539(4-Methoxy-3-methyl-phenyl)-methanol

SCHEMBL16956001UVIIQYUUEVQCOR-UHFFFAOYSA-N4-methoxy-3-methyl-benzyl alcohol(4-methoxy-3-methyl-phenyl)methanolAKOS000348587FM67128(4-methoxy-3-methylphenyl)methan-1-olST50824345

데이터베이스 식별자

CAS: 114787-91-6
PubChem CID: 14457544
DTXSID: DTXSID00560573
EC Number: 681-295-9

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 114

물리화학적 성질

끓는 점: 148 · 148-149 °C(Press: 18 Torr)
밀도: 1.096 g/cm3 · 1.096 g/cm3(Temp: 15 °C)
산도 계수 (pKa): 14.43 · 14.43±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C9H12O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5,10H,6H2,1-2H3
InChIKey: UVIIQYUUEVQCOR-UHFFFAOYSA-N
SMILES: COC1=CC=C(CO)C=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.