4-Benzyloxyphenylacetic acid

HCID 81033CAS 6547-53-1

기본 정보

표준 SMILES: O=C(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: XJHGAJLIKDAOPE-UHFFFAOYSA-N
분자식: C15H14O3
평균 분자량: 242.27 g/mol
단동위원소 질량: 242.09429431

이름 및 식별자

우선 이름: 4-Benzyloxyphenylacetic acid
IUPAC: 2-(4-phenylmethoxyphenyl)acetic acid
영어명: 4-Benzyloxyphenylacetic acid
분자식: C15H14O3
분자량: 242.27

이름 및 동의어

4-Benzyloxyphenylacetic acid6547-53-1EINECS 229-463-9DTXSID80215791NSC 134561RefChem:518545DTXCID10138282229-463-92-(4-(benzyloxy)phenyl)acetic acid(4-Benzyloxy)phenylacetic acid2-(4-phenylmethoxyphenyl)acetic acid[4-(benzyloxy)phenyl]acetic acid

이름 더 보기

NISTC6547531BUTTPARK 146\04-05RARECHEM AL BO 1522Atenolol Impurity 14tert-Amyl Alcohol LRBenzyloxyphenylaceticacid4-Benzyloxyphenylessigsurep-Benzyloxyphenylacetic Acid

Benzeneacetic acid, 4-(phenylmethoxy)-2-[4-(benzyloxy)phenyl]acetic acidMFCD000175404-Benzyloxyphenyl acetic acid4-(benzyloxy)phenylacetic acidBE5NH2G3DW2-(4-Phenylmethoxyphenyl)ethanoic AcidNSC-134561

데이터베이스 식별자

CAS: 6547-53-1
PubChem CID: 81033
DTXSID: DTXSID80215791
UNII: BE5NH2G3DW
EC Number: 229-463-9
Nikkaji: J225.180I

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 250

실험 및 물리화학적 성질

LogP2.85

물리화학적 성질

녹는점: 119 · 119-123 °C (lit.)
끓는 점: 418.8 · 418.8±25.0 °C(Predicted)
밀도: 1.201 · 1.201±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.44 · 4.44±0.10(Predicted)
색상: 하얀색
수용성: 89.9 mg/L · 89.9mg/L(25℃)
InChI: InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
InChIKey: XJHGAJLIKDAOPE-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OCC2=CC=CC=C2)C=C1
NIST: 4 · 4-Benzyloxyphenyl acetic acid(6547-53-1)

화학적 성질

White crystalline powder

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 5 reports by companies from 4 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: 29189900
risk_code: 20/21/22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36-24/25
위험 참고 사항: Irritant
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명(4-Benzyloxy)phenylacetic acid is a para-substituted phenyl-acetic acid derivative. Its crystals belong to the triclinic crystal system. Molecules of (4-benzyloxy)phenylacetic acid exists in centrosymmetric dimeric forms linked by double hydrogen bonds between carboxyl groups.

상·하류 제품 정보

상류 원료

하류 제품

HigenaMine Hydrochloride

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

山东普创医药科技有限公司18953403321 · [email protected]

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