sodium (2E)-3-carboxyprop-2-enoate

• ChemBase ID: 295948
• Molecular Formular: C4H3NaO4
• Molecular Mass: 138.05399
• Monoisotopic Mass: 137.99290286
• SMILES: C(=C\C(=O)[O-])/C(=O)O.[Na+]
• Canonical SMILES: [O-]C(=O)/C=C/C(=O)O.[Na+]
• InChI: InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+
• InChIKey: VRVKOZSIJXBAJG-TYYBGVCCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E)-3-carboxyprop-2-enoate
• IUPAC Traditional name: sodium hydrogen fumarate
• Synonyms: Fumaric acid monosodium salt; Monosodium fumarate; Sodium hydrogen fumarate; 富马酸氢钠

Database IDs

• CAS Number: 5873-57-4
• EC Number: 227-535-4
• MDL Number: MFCD00039097
• PubChem SID: 180681479
• PubChem CID: 6076814

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 35.4441 cm^3
• Polarizability: 9.00669 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%