(13C)formic acid

• ChemBase ID: 150646
• Molecular Formular: CH2O2
• Molecular Mass: 47.01803484
• Monoisotopic Mass: 47.00883414
• SMILES: [13CH](=O)O
• Canonical SMILES: O[13CH]=O
• InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/i1+1
• InChIKey: BDAGIHXWWSANSR-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)formic acid
• IUPAC Traditional name: (^1^3C)formic acid
• Synonyms: Formic acid-13C; Formic Acid-13C; 甲酸-13C

Database IDs

• CAS Number: 1633-56-3
• MDL Number: MFCD00003298
• PubChem SID: 162244807; 24856883
• PubChem CID: 11115974

CALCULATED PROPERTIES

• Acid pKa: 4.269118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5255477
• LogD (pH = 7.4): -3.257304
• Log P: -0.27204442
• Molar Refractivity: 8.1532 cm^3
• Polarizability: 3.259014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8.2-8.4 °C(lit.)
• Boiling Point: 100.8 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.246 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1779
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 23-26-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1779 8/PG 2

Product Information

• Concentration: 95 wt. % in H2O
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 47.01 by atom % calculation
• Linear Formula: H13CO2H

DETAILS

Sigma Aldrich - 279404

Packaging
1 g in ampule
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.

Toronto Research Chemicals - F692902

Labelled Formic Acid is used to improve NMR profiling of amino metabolites in biofluids.

REFERENCES

• Ye, T. et al.: Anal. Chem., 82, 2303 (2010)
• Gowda, G.A., Anal. Chem., 82, 8983 (2010)