2,3-dichloro-2-methylpropanoic acid

• ChemBase ID: 109418
• Molecular Formular: C4H6Cl2O2
• Molecular Mass: 156.99524
• Monoisotopic Mass: 155.97448479
• SMILES: CC(Cl)(CCl)C(=O)O
• Canonical SMILES: CC(C(=O)O)(CCl)Cl
• InChI: InChI=1S/C4H6Cl2O2/c1-4(6,2-5)3(7)8/h2H2,1H3,(H,7,8)
• InChIKey: LRGIIZXVSULULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-2-methylpropanoic acid
• IUPAC Traditional name: sodium 2,3-dichloroisobutyrate
• Synonyms: 2,3-Dichloro-2-methylpropanoic acid; α,β-DICHLOROISOBUTYRIC ACID SODIUM SALT

Database IDs

• CAS Number: 1899-36-1
• PubChem SID: 162096290
• PubChem CID: 25246

CALCULATED PROPERTIES

• Acid pKa: 3.2740462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.584246
• LogD (pH = 7.4): -1.8082595
• Log P: 1.6232101
• Molar Refractivity: 31.1988 cm^3
• Polarizability: 12.52094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210957

MP Biomedicals Rare Chemical collection