Butanoic acid, 4-chloro-3-oxo-

HCID 119720CAS 27807-84-7

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Basic information

Standard SMILES: O=C(O)CC(=O)CCl
InChIKey: UCTNTYHJFWMUBD-UHFFFAOYSA-N
Molecular formula: C4H5ClO3
Average molar mass: 136.53 g/mol
Monoisotopic mass: 135.9927217

Names & identifiers

Preferred name: Butanoic acid, 4-chloro-3-oxo-
IUPAC: 4-chloro-3-oxobutanoic acid
English name: 4-chloro-3-oxobutyric acid
Molecular formula: C4H5ClO3
Molecular weight: 136.53

Names & synonyms

Butanoic acid, 4-chloro-3-oxo-RefChem:5715564-chloro-3-oxobutanoic acid27807-84-74-Chloro-3-oxobutyric acidMFCD001291284-chloroacetoacetic acidButanoic acid,4-chloro-3-oxo-EINECS 248-665-8chloroacetoacetic acidAmlodipine Impurity 64mono-chloroacetoacetic acid

Show more names

4-chloro-3-oxobutanoicacid3-oxo-4-chlorobutyric acidSCHEMBL3936114-chloro-3-oxo-butanoic acidSCHEMBL9122292DTXSID50182128AKOS006377818SY249513

Database identifiers

CAS: 27807-84-7
PubChem CID: 119720
DTXSID: DTXSID50182128
EC Number: 248-665-8
Nikkaji: J250.589D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 67 · 67-69 °C
Boiling point: 284.8 · 284.8±20.0 °C(Predicted)
Density: 1.397 · 1.397±0.06 g/cm3(Predicted)
pka: 2.44 · 2.44±0.32(Predicted)
form: solid
color: White
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
HS Code: 2918300090 · 2918300090

Safety & regulation

Hazard information

Regulatory InformationChemical: Butanoic acid, 4-chloro-3-oxo-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Safety data

hs_code: 2918300090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501