2-bromo-3-methylbutanoyl chloride

• ChemBase ID: 241379
• Molecular Formular: C5H8BrClO
• Molecular Mass: 199.47342
• Monoisotopic Mass: 197.94470456
• SMILES: C(=O)(C(Br)C(C)C)Cl
• Canonical SMILES: BrC(C(=O)Cl)C(C)C
• InChI: InChI=1S/C5H8BrClO/c1-3(2)4(6)5(7)8/h3-4H,1-2H3
• InChIKey: MVYUMPZRKNBHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbutanoyl chloride
• IUPAC Traditional name: 2-bromo-3-methylbutanoyl chloride
• Synonyms: 2-bromo-3-methylbutanoyl chloride

Database IDs

• MDL Number: MFCD00130154
• PubChem SID: 164297289
• PubChem CID: 12486982

CALCULATED PROPERTIES

• Acid pKa: 19.106842
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4890826
• LogD (pH = 7.4): 2.4890826
• Log P: 2.4890826
• Molar Refractivity: 37.7284 cm^3
• Polarizability: 14.838028 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%