4-(2-Oxopropyl)benzoyl chloride

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Basic information

CAS: 74733-17-8
Standard SMILES: CC(=O)Cc1ccc(C(=O)Cl)cc1
InChIKey: SMGZDWCSIBBGRJ-UHFFFAOYSA-N
Molecular formula: C10H9ClO2
Average molar mass: 196.63 g/mol
Monoisotopic mass: 196.02910721

Names & identifiers

Preferred name: 4-(2-Oxopropyl)benzoyl chloride
IUPAC: 4-(2-oxopropyl)benzoyl chloride
English name: Benzoyl chloride, 4-(2-oxopropyl)- (9CI)
Molecular formula: C10H9ClO2
Molecular weight: 196.63026

Names & synonyms

74733-17-84-(2-oxopropyl)benzoyl chloride4-Acetonylbenzoyl chlorideSCHEMBL10656425DTXSID90602810SMGZDWCSIBBGRJ-UHFFFAOYSA-NDB-274998BENZOYL CHLORIDE, 4-(2-OXOPROPYL)-Benzoyl chloride, 4-(2-oxopropyl)- (9CI)

Database identifiers

CAS: 74733-17-8
PubChem CID: 20134178
DTXSID: DTXSID90602810

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Related reactions

11 records

New reaction record

HRID 210097As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 580632As productuspto-grants-1988_06

HRID 580634As reactantuspto-grants-1988_06

HRID 580637As reactantuspto-grants-1988_06

HRID 1213816As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1633103As productuspto-grants-1984_10

HRID 1633105As reactantuspto-grants-1984_10

HRID 1633108As reactantuspto-grants-1984_10

Compound notes

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