(2H)methan(2H)oic acid

• ChemBase ID: 145947
• Molecular Formular: CH2O2
• Molecular Mass: 46.02538
• Monoisotopic Mass: 46.0054793
• SMILES: C(=O)O
• Canonical SMILES: OC=O
• InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
• InChIKey: BDAGIHXWWSANSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H)methan(^2H)oic acid
• IUPAC Traditional name: (^2H)methan(^2H)oic acid
• Synonyms: Formic acid-d2; 甲酸-d2

Database IDs

• CAS Number: 920-42-3
• EC Number: 213-057-3
• MDL Number: MFCD00037363
• PubChem SID: 24866689; 162240147
• PubChem CID: 123092

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: 3.4686406 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: 1.273 g/mL at 25 °C
• Refractive Index: n20/D 1.369(lit.)
• Mass Shift: M+2

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: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1779 8/PG 2

Product Information

• Concentration: 95 wt. % in D2O
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 48.02 by atom % calculation
• Linear Formula: DCO2D

DETAILS

Sigma Aldrich - 426229

Packaging
1, 5 g in ampule