2-chloro-3-methylbutanoic acid

• ChemBase ID: 260790
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: C(=O)(C(Cl)C(C)C)O
• Canonical SMILES: ClC(C(=O)O)C(C)C
• InChI: InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
• InChIKey: DDTJFSPKEIAZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylbutanoic acid
• IUPAC Traditional name: 2-chloro-3-methylbutanoic acid
• Synonyms: 2-chloro-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08693474
• PubChem SID: 164316700
• PubChem CID: 313493

CALCULATED PROPERTIES

• Acid pKa: 3.952128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2147638
• LogD (pH = 7.4): -1.4156235
• Log P: 1.7702576
• Molar Refractivity: 30.8864 cm^3
• Polarizability: 12.381878 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%