2-bromo-3,3-dimethylbutanoic acid

• ChemBase ID: 252688
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=O)(C(C(C)(C)C)Br)O
• Canonical SMILES: BrC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C6H11BrO2/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H,8,9)
• InChIKey: MJLVLHNXEOQASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-bromo-3,3-dimethylbutanoic acid
• Synonyms: 2-bromo-3,3-dimethylbutanoic acid

Database IDs

• MDL Number: MFCD20542557
• PubChem SID: 164308598
• PubChem CID: 184251

CALCULATED PROPERTIES

• Acid pKa: 3.423593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2687573
• LogD (pH = 7.4): -1.0630766
• Log P: 2.3337536
• Molar Refractivity: 38.268 cm^3
• Polarizability: 15.204235 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%