1,1-dibromo-3,3-dimethylbutan-2-one

• ChemBase ID: 81150
• Molecular Formular: C6H10Br2O
• Molecular Mass: 257.951
• Monoisotopic Mass: 255.90983894
• SMILES: O=C(C(Br)Br)C(C)(C)C
• Canonical SMILES: BrC(C(=O)C(C)(C)C)Br
• InChI: InChI=1S/C6H10Br2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
• InChIKey: WIPDATICDHNWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dibromo-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1,1-dibromo-3,3-dimethylbutan-2-one
• Synonyms: 1,1-Dibromo-3,3-dimethylbutan-2-one; 1,1-Dibromopinacolone; 1,1-dibromo-3,3-dimethylbutan-2-one; 1,1-二溴频哪酮

Database IDs

• CAS Number: 30263-65-1
• MDL Number: MFCD00045030
• PubChem SID: 162068269
• PubChem CID: 34866

CALCULATED PROPERTIES

• Acid pKa: 15.876303
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8969305
• LogD (pH = 7.4): 2.8969305
• Log P: 2.8969305
• Molar Refractivity: 45.5062 cm^3
• Polarizability: 17.699366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97°C/12mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%