3-Benzoylpropionic acid

HCID 72871CAS 2051-95-8

기본 정보

표준 SMILES
O=C(O)CCC(=O)c1ccccc1
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
분자식
C10H10O3
평균 분자량
178.18 g/mol
단동위원소 질량
178.06299418

이름 및 식별자

우선 이름
3-Benzoylpropionic acid
IUPAC
4-oxo-4-phenylbutanoic acid
영어명
3-Benzoylpropionic acid
분자식
C10H10O3
분자량
178.18

이름 및 동의어

3-Benzoylpropionic acid2051-95-84-Oxo-4-phenylbutanoic acid4-Oxo-4-phenylbutyric acid3-Benzoylpropanoic acidbeta-Benzoylpropionic acidBenzoylpropionic acidBenzenebutanoic acid, gamma-oxo-Propionic acid, 3-benzoyl-UV05GZ4D9ZCHEBI:64437NSC-2092
이름 더 보기
4-Phenyl-4-oxobutanoic acidBenzenebutanoic acid, .gamma.-oxo-SKL9173-Benzoyl3-benzoylpropionicLABOTEST-BB LT004525523-Benzoylpropinic acidB-BENZOYLPROPIONIC ACID
NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792

데이터베이스 식별자

CAS
2051-95-8
PubChem CID
72871
DTXSID
DTXSID4062149
ChEMBL
CHEMBL461681
ChEBI
CHEBI:64437
UNII
UV05GZ4D9Z
EC Number
218-135-0
Nikkaji
J95.768B

물성

구조 계산 물성

XLogP
1.3
극성 표면적
54.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
13

실험 및 물리화학적 성질

Vapor Pressure0.0000973 [mmHg]
Physical DescriptionLight brown crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
114 · 114-117 °C(lit.)
끓는 점
270.41 °C · 270.41°C (rough estimate)
밀도
1.1601 · 1.1601 (rough estimate)
굴절률
1.537 · 1.5370 (estimate)
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

white to cream crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.;There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%);Eye Irrit. 2 (97.9%);STOT SE 3 (95.8%)

규제 정보

Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29183000
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-36

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenebutanoic acid, .gamma.-oxo-: INACTIVE

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

추가 설명

정의ChEBI: A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4.

관련 반응

62건

연결된 노트

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