CAS 41295-64-1 4-Chloro-3-oxobutyryl chloride (HCID 3016262)

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Basic information

CAS: 41295-64-1
Standard SMILES: O=C(Cl)CC(=O)CCl
InChIKey: WSHVQVCBPLNREW-UHFFFAOYSA-N
Molecular formula: C4H4Cl2O2
Average molar mass: 154.98 g/mol
Monoisotopic mass: 153.9588348

Names & identifiers

Preferred name: 4-Chloro-3-oxobutyryl chloride
IUPAC: 4-chloro-3-oxobutanoyl chloride
English name: 4-chloro-3-oxobutyryl chloride
Molecular formula: C4H4Cl2O2
Molecular weight: 154.98

Names & synonyms

4-chloro-3-oxobutanoyl chloride4-Chloro-3-oxobutyryl chloride41295-64-1EINECS 255-301-1Butanoyl chloride, 4-chloro-3-oxo-DTXSID90194280RefChem:521383DTXCID00116771255-301-1Butanoyl chloride,4-chloro-3-oxo-4-Chloroacetoacetyl chloridegamma-chloroacetoacetyl chloride

Show more names

FDJ3RDX5VF3-oxo-4-chlorobutyryl chlorideSCHEMBL50000824-Chloro-3-Oxo-Butanoyl Chloridegamma-chloroacetoacetic acid chlorideAKOS006386912NS00030960

Database identifiers

CAS: 41295-64-1
PubChem CID: 3016262
DTXSID: DTXSID90194280
UNII: FDJ3RDX5VF
EC Number: 255-301-1
Nikkaji: J26.706F

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 111

Physicochemical properties

Boiling point: 214.91 °C · 214.91°C (rough estimate)
Density: 1.4397 · 1.4397
refractive index: 1.486 · 1.4860 (estimate)
pka: 7.07 · 7.07±0.46(Predicted)
FDA UNII: 3 RDX5VF · FDJ3RDX5VF
Symbol(GHS): 9 · GHS09
Hazard statements: 411 · H411

Safety & regulation

GHS classification

GHS Classification · 4 items

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, 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.

Hazard information

Regulatory InformationChemical: Butanoyl chloride, 4-chloro-3-oxo-

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

Hazard Classes and CategoriesAquatic Chronic 2 (100%)

Regulatory information

Regulatory InformationChemical: Butanoyl chloride, 4-chloro-3-oxo-

Safety data

Symbol(GHS): GHS09
Hazard statements: H411

Chemistry & industry

Applications · 1 item

Uses4-Chloroacetoacetyl Chloride is an impurity of Amlodipine Besylate(A633500); is a dihydropyridine calcium channel blocker. Used as an antianginal and antihypertensive. 4-Chloroacetoacetyl Chloride is used in preparation of Dioxohexanoate by Chlorination of Methyleneoxetanone followed by condensation with Meldrum''s acid and esterification.