1-chlorobutan-2-one

• ChemBase ID: 265644
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: O=C(CCl)CC
• Canonical SMILES: CCC(=O)CCl
• InChI: InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3
• InChIKey: AALRHBLMAVGWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorobutan-2-one
• IUPAC Traditional name: 2-butanone, 1-chloro-
• Synonyms: 1-chlorobutan-2-one

Database IDs

• MDL Number: MFCD07368312
• PubChem SID: 164321554
• PubChem CID: 69219

CALCULATED PROPERTIES

• Acid pKa: 17.009266
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3441595
• LogD (pH = 7.4): 1.3441595
• Log P: 1.3441595
• Molar Refractivity: 25.5749 cm^3
• Polarizability: 10.04016 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%