4-히드록시메틸 벤조산

4-(Hydroxymethyl)benzoic acid

HCID 76360CAS 3006-96-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(CO)cc1
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

이름 및 식별자

우선 이름: 4-(Hydroxymethyl)benzoic acid
IUPAC: 4-(hydroxymethyl)benzoic acid
현지명: 4-히드록시메틸 벤조산
영어명: 4-(Hydroxymethyl)benzoic acid
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

4-(Hydroxymethyl)benzoic acid3006-96-0Benzoic acid, 4-(hydroxymethyl)-UNII-9Z28L8STHD9Z28L8STHDp-(hydroxymethyl)benzoic acidP-CARBOXYBENZYL ALCOHOLDTXSID40184111.ALPHA.-HYDROXY-P-TOLUIC ACIDRefChem:97475DTXCID50106602ALPHA-HYDROXY-P-TOLUIC ACID

이름 더 보기

4-히드록시메틸벤조산4-(하이드록시메틸)벤조산HMBA4-Hydroxythylbenzoic acid4-(hydroxymethyl)benzoatehb linkerHMBA NovabiochemRARECHEM AL BO 1443Eprosartan USP RC ECarbadox Impurity 3

628-233-94-HYDROXYMETHYLBENZOIC ACIDHMBA Linker96937-45-0MFCD000175984-hydroxymethyl-benzoic acid4-(hydroxymethyl)-benzoic acidBenzoic acid, 4-hydroxymethyl-

데이터베이스 식별자

CAS: 3006-96-0
PubChem CID: 76360
DTXSID: DTXSID40184111
ChEMBL: CHEMBL4636837
UNII: 9Z28L8STHD
EC Number: 628-233-9
Nikkaji: J256.581A

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.92

물리화학적 성질

녹는점: 182 · 182-185 °C (lit.)
끓는 점: 140 · 140-150 °C(Press: 9 Torr)
밀도: 1.314 · 1.314±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
산도 계수 (pKa): 4.16 · 4.16±0.10(Predicted)
물리적 상태: 두꺼운 섬유 모양
색상: 하얀색
BRN: 2690023 · 2690023
InChI: InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CO)C=C1
LogP: 0.93 · 0.930

화학적 성질

Off-white solid

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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

응용 분야

용도4-(Hydroxymethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive age nt.