2-(4-chlorobenzoyl)furan

• ChemBase ID: 53563
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: c1(C(=O)c2ccc(cc2)Cl)occc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccco1
• InChI: InChI=1S/C11H7ClO2/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H
• InChIKey: QIYZYIJVBGPXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)furan
• IUPAC Traditional name: 2-(4-chlorobenzoyl)furan
• Synonyms: (4-Chlorophenyl)(2-furyl)methanone

Database IDs

• MDL Number: MFCD03144309
• PubChem SID: 162058326
• PubChem CID: 808301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0968902
• LogD (pH = 7.4): 3.0968902
• Log P: 3.0968902
• Molar Refractivity: 53.8292 cm^3
• Polarizability: 20.726194 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false