3-Benzoylpropionsure

3-Benzoylpropionic acid

HCID 72871CAS 2051-95-8
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Grundinformationen

Standard-SMILES
O=C(O)CCC(=O)c1ccccc1
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Summenformel
C10H10O3
Durchschnittliche Molmasse
178,18 g/mol
Monoisotopische Masse
178,06299418

Namen und Bezeichner

Bevorzugter Name
3-Benzoylpropionic acid
IUPAC
4-oxo-4-phenylbutanoic acid
Lokaler Name
3-Benzoylpropionsure
Englischer Name
3-Benzoylpropionic acid
Summenformel
C10H10O3
Molmasse
178.18

Namen und Synonyme

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
Weitere Namen anzeigen
4-Phenyl-4-oxobutanoic acidBenzenebutanoic acid, .gamma.-oxo-SKL9173-Benzoyl3-benzoylpropionicLABOTEST-BB LT004525523-Benzoylpropinic acidB-BENZOYLPROPIONIC ACID
NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,3
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
4
Schwere Atome
13

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt
114 · 114-117 °C(lit.)
Siedepunkt
270.41 °C · 270.41°C (rough estimate)
Dichte
1.1601 · 1.1601 (rough estimate)
Brechungsindex
1.537 · 1.5370 (estimate)
storage temp.
2 · 2-8°C
Löslichkeit
Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

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

Sicherheitsdaten

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

Chemie und Industrie

Verwendung und Herstellung

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

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

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]

Ergänzende Hinweise

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

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