sodium 3-phenylprop-2-enoate

• ChemBase ID: 111253
• Molecular Formular: C9H7NaO2
• Molecular Mass: 170.14045
• Monoisotopic Mass: 170.03437375
• SMILES: [Na+].[O-]C(=O)/C=C/c1ccccc1
• Canonical SMILES: [O-]C(=O)/C=C/c1ccccc1.[Na+]
• InChI: InChI=1S/C9H8O2.Na/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1
• InChIKey: DXIHILNWDOYYCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-phenylprop-2-enoate; sodium (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: potassium cinnamate; sodium trans-cinnamate
• Synonyms: SODIUM CINNAMATE

Database IDs

• CAS Number: 538-42-1
• MDL Number: MFCD00064994
• PubChem SID: 162096542
• PubChem CID: 5462638

CALCULATED PROPERTIES

• Acid pKa: 4.509232
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1043326
• LogD (pH = 7.4): -0.6654147
• Log P: 2.1360862
• Molar Refractivity: 53.897 cm^3
• Polarizability: 16.08235 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%