sodium 2-chloroprop-2-enoate

• ChemBase ID: 85862
• Molecular Formular: C3H2ClNaO2
• Molecular Mass: 128.48955
• Monoisotopic Mass: 127.96410127
• SMILES: ClC(=C)C(=O)[O-].[Na+]
• Canonical SMILES: ClC(=C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C3H3ClO2.Na/c1-2(4)3(5)6;/h1H2,(H,5,6);/q;+1/p-1
• InChIKey: BNGQLYQWSYXQLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloroprop-2-enoate
• IUPAC Traditional name: sodium 2-chloroprop-2-enoate
• Synonyms: Sodium 2-chloroacrylate

Database IDs

• MDL Number: MFCD09751407
• PubChem SID: 162072978
• PubChem CID: 23676871

CALCULATED PROPERTIES

• Acid pKa: 3.0287333
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5144194
• LogD (pH = 7.4): -2.5491807
• Log P: 0.9218996
• Molar Refractivity: 32.9198 cm^3
• Polarizability: 8.406229 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true