1-bromo-3-methylbutan-2-one

• ChemBase ID: 70079
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C(C(=O)C(C)C)Br
• Canonical SMILES: BrCC(=O)C(C)C
• InChI: InChI=1S/C5H9BrO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3
• InChIKey: NNTPEAXKKUPBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methylbutan-2-one
• IUPAC Traditional name: 1-bromo-3-methylbutan-2-one
• Synonyms: 1-Bromo-3,3-dimethyl-2-propanone; 1-Bromo-3-methyl-2-butanone; 2-Bromo-1-isopropylethanone; Bromomethyl isopropyl ketone; Isopropyl Bromomethyl Ketone; 1-Bromo-3-methyl-2-butanone; 1-Bromo-3-methylbutan-2-one

Database IDs

• CAS Number: 19967-55-6
• MDL Number: MFCD00015716
• PubChem SID: 162035804
• PubChem CID: 10899037

CALCULATED PROPERTIES

• Acid pKa: 17.564735
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.072641
• LogD (pH = 7.4): 2.072641
• Log P: 2.072641
• Molar Refractivity: 33.1329 cm^3
• Polarizability: 12.843672 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%