CAS 50597-19-8 4-(3,4-Dichlorophenyl)-4-oxobutyric acid (HCID 289763)

Substructure search Find similar structures

Basic information

CAS: 50597-19-8
Standard SMILES: O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DPCXOOJTAKKWIC-UHFFFAOYSA-N
Molecular formula: C10H8Cl2O3
Average molar mass: 247.07 g/mol
Monoisotopic mass: 245.98504948

Names & identifiers

Preferred name: 4-(3,4-Dichlorophenyl)-4-oxobutyric acid
IUPAC: 4-(3,4-dichlorophenyl)-4-oxobutanoic acid
English name: 4-(3,4-Dichlorophenyl)-4-oxobutyric acid
Molecular formula: C10H8Cl2O3
Molecular weight: 247.07

Names & synonyms

4-(3,4-Dichlorophenyl)-4-oxobutyric acidRefChem:512840804-875-74-(3,4-dichlorophenyl)-4-oxobutanoic acid50597-19-8MFCD01464149CHEMBL994634-(3,4-Dichlorophenyl)-4-oxobutanoicacid4-(3,4-Dichloro-phenyl)-4-oxo-butyric acidNSC152012Oprea1_805302SCHEMBL727064

Show more names

AKOS AKM00953OTAVA-BB 10435273,4-Dichloro-γ-oxobenzenebutanoic acid3,4-Dichloro-γ-oxobenzenebutanoic acidBenzenebutanoic acid,3,4-dichloro-g-oxo-

DTXSID60302592DPCXOOJTAKKWIC-UHFFFAOYSA-NBDBM50072245SBB100213AKOS0050675833-(3,4-dichlorobenzoyl)propionic acidDS-2595NSC-152012

Database identifiers

CAS: 50597-19-8
PubChem CID: 289763
DTXSID: DTXSID60302592
ChEMBL: CHEMBL99463
EC Number: 804-875-7
Nikkaji: J1.225.256K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 255

Physicochemical properties

Melting point: 166 · 166-167 °C(Solv: ethanol (64-17-5))
Boiling point: 447.1 · 447.1±40.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.3 · 4.30±0.17(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.