Methyl 4-(hydroxymethyl)benzoate

HCID 81325CAS 6908-41-4

기본 정보

표준 SMILES: COC(=O)c1ccc(CO)cc1
InChIKey: VBWFYEFYHJRJER-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Methyl 4-(hydroxymethyl)benzoate
IUPAC: methyl 4-(hydroxymethyl)benzoate
영어명: METHYL (4-HYDROXYMETHYL)BENZOATE
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

Methyl 4-(hydroxymethyl)benzoateBenzoic acid, 4-(hydroxymethyl)-, methyl ester4-Carbomethoxybenzyl alcoholMethyl p-(hydroxymethyl)benzoateEINECS 230-017-0p-Hydroxymethylbenzoic acid methyl esterDTXSID4064501p-Toluic acid, .alpha.-hydroxy-, methyl esterRefChem:157570DTXCID8046450p-Toluic acid, alpha-hydroxy-, methyl ester230-017-0

이름 더 보기

RARECHEM AL BD 01094-(Hydroxymethyl)beRevefenacin Impurity 57Methyl hydroxymethylbenzoateMETHYL 4-(HYDROMETHYL)BENZOATE4-(methoxycarbonyl)benzyl alcoholMethyl4-(Hydroxymethyl)benzoate>

InChI=1/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1HVBWFYEFYHJRJER-UHFFFAOYSA-N6908-41-4MFCD000099844-(Hydroxymethyl)benzoic Acid Methyl EsterMethyl (4-hydroxymethyl)benzoateMethyl p-Hydroxymethylbenzoatemethyl-4-(hydroxymethyl)benzoate

데이터베이스 식별자

CAS: 6908-41-4
PubChem CID: 81325
DTXSID: DTXSID4064501
EC Number: 230-017-0
Nikkaji: J48.625F

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 148

물리화학적 성질

녹는점: 47 · 47-50 °C (lit.)
끓는 점: 157 °C · 157 °C / 5mmHg
밀도: 1.1708 · 1.1708 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 25 mg/mL, · 클로로포름: 가용성 25mg/mL, 투명, 무색에서 희미한 노란색 또는 황갈색
산도 계수 (pKa): 13.99 · 13.99±0.10(Predicted)
물리적 상태: 분말 또는 결정체
색상: 하얀색
InChI: 1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey: VBWFYEFYHJRJER-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(CO)cc1
EPA: 4 · Benzoic acid, 4-(hydroxymethyl)-, methyl ester (6908-41-4)

화학적 성질

WHITE POWDER OR CRYSTALS

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)

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