sodium 2,3-dichloro-2-methylpropanoate

• ChemBase ID: 104902
• Molecular Formular: C4H5Cl2NaO2
• Molecular Mass: 178.97707
• Monoisotopic Mass: 177.95642904
• SMILES: [Na+].CC(Cl)(CCl)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CCl)(Cl)C.[Na+]
• InChI: InChI=1S/C4H6Cl2O2.Na/c1-4(6,2-5)3(7)8;/h2H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: WESJNFANGQJVKA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1899-36-1
• PubChem SID: 162092034
• PubChem CID: 23682188

CALCULATED PROPERTIES

• Acid pKa: 3.2740462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.584246
• LogD (pH = 7.4): -1.8082595
• Log P: 1.6232101
• Molar Refractivity: 42.0359 cm^3
• Polarizability: 12.398768 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02157644

Sodium Salt Purity: 97%