4-(3-Chlorophenyl)-4-oxobutanoic acid

HCID 2757828CAS 62903-14-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCC(=O)c1cccc(Cl)c1
InChIKey: QRPFBMZLGJGHGD-UHFFFAOYSA-N
Molecular formula: C10H9ClO3
Average molar mass: 212.63 g/mol
Monoisotopic mass: 212.02402183

Names & identifiers

Preferred name: 4-(3-Chlorophenyl)-4-oxobutanoic acid
IUPAC: 4-(3-chlorophenyl)-4-oxobutanoic acid
English name: 4-(3-CHLOROPHENYL)-4-OXOBUTYRIC ACID
Molecular formula: C10H9ClO3
Molecular weight: 212.63

Names & synonyms

4-(3-chlorophenyl)-4-oxobutanoic acidRefChem:513159968-760-462903-14-44-(3-Chlorophenyl)-4-oxobutyric acidMFCD013200643-(3-chlorobenzoyl)propionic acid3-[3-chlorobenzoyl]propionic acid4-(3-Chlorophenyl)-4-oxobutanoicacid4-(3-chlorophenyl)-4-oxo-butanoic AcidSCHEMBL7396571DTXSID70374043

Show more names

3-Chloro-γ-oxobenzenebutanoic acid3-Chloro-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3-chloro-γ-oxo-

QRPFBMZLGJGHGD-UHFFFAOYSA-NMCA903143-(3-chlorobenzoyl)-propionic acidAB89273-Chloro-gamma-oxobenzenebutanoic acidAKOS010909367NS-02411SY238563

Database identifiers

CAS: 62903-14-4
PubChem CID: 2757828
DTXSID: DTXSID70374043
EC Number: 968-760-4

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 93 · 93-101°C
Boiling point: 406.7 · 406.7±30.0 °C(Predicted)
Density: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.44 · 4.44±0.17(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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