methanetriol

• ChemBase ID: 128752
• Molecular Formular: CH4O3
• Molecular Mass: 64.04066
• Monoisotopic Mass: 64.01604399
• SMILES: OC(O)O
• Canonical SMILES: OC(O)O
• InChI: InChI=1S/CH4O3/c2-1(3)4/h1-4H
• InChIKey: RLAHWVDQYNDAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanetriol
• IUPAC Systematic name: Methanetriol
• IUPAC Traditional name: orthoformic acid
• Synonyms: Trihydroxymethane; Orthoformic acid

Database IDs

• CAS Number: 463-78-5
• PubChem SID: 162223058
• PubChem CID: 5231666
• Chemspider ID: 4401409
• Wikipedia Title: Orthoformic_acid

CALCULATED PROPERTIES

• Acid pKa: 12.03316
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.185938
• LogD (pH = 7.4): -1.185948
• Log P: -1.1859379
• Molar Refractivity: 11.0848 cm^3
• Polarizability: 4.6694117 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true