sodium (13C)formate

• ChemBase ID: 135242
• Molecular Formular: CHNaO2
• Molecular Mass: 68.99986484
• Monoisotopic Mass: 68.99077839
• SMILES: [13CH](=O)[O-].[Na+]
• Canonical SMILES: [O-][13CH]=O.[Na+]
• InChI: InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1/i1+1
• InChIKey: HLBBKKJFGFRGMU-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^1^3C)formate
• IUPAC Traditional name: sodium (^1^3C)formate
• Synonyms: Formic-13C,d acid, sodium salt; Sodium formate-13C,d; Formic-13C acid sodium salt; Sodium formate-13C; 甲酸-13C,d 钠盐; 甲酸钠-13C,d; 甲酸-13C 钠盐; 甲酸钠-13C

Database IDs

• CAS Number: 1215684-17-5; 23102-86-5
• MDL Number: MFCD04113758; MFCD00064569
• PubChem SID: 24856884; 162229517
• PubChem CID: 16211807

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.269118
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 259-262 °C(lit.)
• Mass Shift: M+1; M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 68.99 by atom % calculation; mol wt 69.98 by atom % calculation
• Linear Formula: D13CO2Na; H13CO2Na

DETAILS

Sigma Aldrich - 279412

Packaging
1 g in glass bottle
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.

Sigma Aldrich - 607487

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.