1-chloro-4-methoxybutan-2-one

• ChemBase ID: 238796
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: O=C(CCOC)CCl
• Canonical SMILES: COCCC(=O)CCl
• InChI: InChI=1S/C5H9ClO2/c1-8-3-2-5(7)4-6/h2-4H2,1H3
• InChIKey: GVTCSZPWDYDCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxybutan-2-one
• IUPAC Traditional name: 1-chloro-4-methoxybutan-2-one
• Synonyms: 1-chloro-4-methoxybutan-2-one

Database IDs

• MDL Number: MFCD16616477
• PubChem SID: 164294706
• PubChem CID: 14068888

CALCULATED PROPERTIES

• Acid pKa: 16.71889
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70651484
• LogD (pH = 7.4): 0.70651484
• Log P: 0.70651484
• Molar Refractivity: 32.1008 cm^3
• Polarizability: 12.613415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%