1,1-dichloro-3,3-dimethylbutan-2-one

• ChemBase ID: 91431
• Molecular Formular: C6H10Cl2O
• Molecular Mass: 169.049
• Monoisotopic Mass: 168.0108703
• SMILES: ClC(C(=O)C(C)(C)C)Cl
• Canonical SMILES: ClC(C(=O)C(C)(C)C)Cl
• InChI: InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
• InChIKey: UDWZXMQIEHAAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-3,3-dimethylbutan-2-one
• IUPAC Traditional name: dichloropinacolin
• Synonyms: 1,1-Dichloro-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD00069423
• PubChem SID: 162078130
• PubChem CID: 31432

CALCULATED PROPERTIES

• Acid pKa: 14.633725
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1873446
• LogD (pH = 7.4): 3.1873446
• Log P: 3.1873446
• Molar Refractivity: 39.873 cm^3
• Polarizability: 15.598086 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.425

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%