4-벤질록시벤조산

4-(Benzyloxy)benzoic acid

HCID 73880CAS 1486-51-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
분자식: C14H12O3
평균 분자량: 228.24 g/mol
단동위원소 질량: 228.07864424

개요

4-(Benzyloxy)benzoic acid is a member of benzoic acids.

이름 및 식별자

우선 이름: 4-(Benzyloxy)benzoic acid
IUPAC: 4-phenylmethoxybenzoic acid
현지명: 4-벤질록시벤조산
영어명: 4-Benzyloxybenzoic acid
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

4-Benzyloxybenzoic acid4-(benzyloxy)benzoic acid1486-51-7Benzoic acid, 4-(phenylmethoxy)-4K45H4G7KPNSC-16633DTXSID00164030BRL-14280RefChem:912246DTXCID8086521216-066-04-phenylmethoxybenzoic acid

이름 더 보기

4-벤질록시벤조산BRL 14280AKOS BBB/285AKOS BB-8602ASISCHEM A95731VITAS-BB TBB000342ART-CHEM-BB B025595RARECHEM AL BO 0684p-(Benzyloxy)benzoesure4-phenylmethoxybenzoate

4-(phenylmethoxy)benzoic acidMFCD000165274-benzyloxy benzoic acidp-(Benzyloxy)benzoic acid4benzyloxybenzoic acidNSC 16633CHEMBL3134411CCG-43304

데이터베이스 식별자

CAS: 1486-51-7
PubChem CID: 73880
DTXSID: DTXSID00164030
ChEMBL: CHEMBL3134411
ChEBI: CHEBI:194624
UNII: 4K45H4G7KP
EC Number: 216-066-0
Nikkaji: J206.692K

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 238

물리화학적 성질

녹는점: 189 · 189-192 °C(lit.)
끓는 점: 396.3 · 396.3±17.0 °C(Predicted)
밀도: 1.222 · 1.222
저장 조건: Sealed in dry,Room Temperature
용해도: very faint turbidity in Pyridine
물리적 상태: powder to crystal
산도 계수 (pKa): 4.46 · 4.46±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2111640 · 2111640
InChI: InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (83.3%): 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)

Aggregated GHS information provided per 48 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 CategoriesAcute Tox. 4 (83.3%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 22-36
hazard_code: Xn,Xi
safety_code: 26
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Benzyloxybenzoic acid may be used in the preparation of 1,3-phenylene bis(4-benzyloxybenzoate). It may also be used in the preparation of (-)-(2R,3R)-5,7-bis(benzyloxy)-2-[3,4,5-tris(benzyloxy)-phenyl]chroman-3-yl-(4-benzyloxy)benzoate.

일반 설명4-Benzyloxybenzoic acid is a substituted benzoic acid that can be prepared by the benzylation of 4-hydroxybenzoic acid with benzyl bromide.