sodium (12C)formate

• ChemBase ID: 134660
• Molecular Formular: CHNaO2
• Molecular Mass: 67.99651
• Monoisotopic Mass: 67.98742355
• SMILES: [12CH](=O)[O-].[Na+]
• Canonical SMILES: [O-][12CH]=O.[Na+]
• InChI: InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1/i1+0
• InChIKey: HLBBKKJFGFRGMU-XUGDXVOUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^1^2C)formate
• IUPAC Traditional name: sodium (^1^2C)formate
• Synonyms: Formic acid-12C sodium salt; Sodium formate-12C; 甲酸-12C 钠盐; 甲酸钠-12C

Database IDs

• CAS Number: 1218765-26-4
• MDL Number: MFCD00198162
• PubChem SID: 162228936; 24881153
• PubChem CID: 23680483

CALCULATED PROPERTIES

• Acid pKa: 4.269118
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5255477
• LogD (pH = 7.4): -3.257304
• Log P: -0.27204442
• Molar Refractivity: 18.9903 cm^3
• Polarizability: 3.1383486 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-262 °C(lit.)
• Mass Shift: depleted

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C depleted
• Quality: 13C depleted
• Mol. Weight: mol wt 68.01 by atom % calculation
• Linear Formula: H12CO2Na

DETAILS

Sigma Aldrich - 587036

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.