cyclopropyl(3,4-dichlorophenyl)methanone

• ChemBase ID: 267293
• Molecular Formular: C10H8Cl2O
• Molecular Mass: 215.07592
• Monoisotopic Mass: 213.99522024
• SMILES: C(=O)(C1CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)C1CC1
• InChI: InChI=1S/C10H8Cl2O/c11-8-4-3-7(5-9(8)12)10(13)6-1-2-6/h3-6H,1-2H2
• InChIKey: KDVARTRUFLNVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(3,4-dichlorophenyl)methanone
• IUPAC Traditional name: cyclopropyl(3,4-dichlorophenyl)methanone
• Synonyms: cyclopropyl(3,4-dichlorophenyl)methanone

Database IDs

• MDL Number: MFCD03841239
• PubChem SID: 164323203
• PubChem CID: 19806646

CALCULATED PROPERTIES

• Acid pKa: 17.706295
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5187788
• LogD (pH = 7.4): 3.5187788
• Log P: 3.5187788
• Molar Refractivity: 53.4696 cm^3
• Polarizability: 20.81893 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%