methan(2H)oic acid

• ChemBase ID: 148577
• Molecular Formular: CH2O2
• Molecular Mass: 46.02538
• Monoisotopic Mass: 46.0054793
• SMILES: OC=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: methan(^2H)oic acid
• IUPAC Traditional name: methan(^2H)oic acid
• Synonyms: Formic acid-d; 甲酸-d

Database IDs

• CAS Number: 925-94-0
• EC Number: 213-129-4
• MDL Number: MFCD00059017
• PubChem SID: 162242752; 24872484
• PubChem CID: 12220501

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 8.2-8.4 °C(lit.)
• Boiling Point: 100.8 °C(lit.)
• Flash Point: 124 °F; 51 °C
• Density: 1.246 g/mL at 25 °C
• Refractive Index: n20/D 1.369
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1779
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35
• Safety Statements: 23-26-36/37/39-45
• RID/ADR: UN 1779 8/PG 2

Product Information

• Concentration: 95 wt. % in D2O
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 47.02 by atom % calculation
• Linear Formula: HCO2D

DETAILS

Sigma Aldrich - 489441

Packaging
5 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.