2-chloro-2-methylpropanoic acid

• ChemBase ID: 180564
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: C(=O)(C(C)(C)Cl)O
• Canonical SMILES: OC(=O)C(Cl)(C)C
• InChI: InChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
• InChIKey: MYCXCBCDXVFXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-methylpropanoic acid
• IUPAC Traditional name: chlorodimethylacetic acid
• Synonyms: 2-Chloro isobutyric acid

Database IDs

• CAS Number: 594-58-1
• PubChem SID: 164236474
• PubChem CID: 68987

CALCULATED PROPERTIES

• Acid pKa: 3.6703026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51196575
• LogD (pH = 7.4): -2.0016665
• Log P: 1.3155283
• Molar Refractivity: 26.6041 cm^3
• Polarizability: 10.574528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true