methanediol

• ChemBase ID: 128307
• Molecular Formular: CH4O2
• Molecular Mass: 48.04126
• Monoisotopic Mass: 48.02112937
• SMILES: OCO
• Canonical SMILES: OCO
• InChI: InChI=1S/CH4O2/c2-1-3/h2-3H,1H2
• InChIKey: CKFGINPQOCXMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanediol
• IUPAC Traditional name: methylene glycol
• Synonyms: Methanediol

Database IDs

• CAS Number: 463-57-0
• EC Number: 207-339-5
• Beilstein Number: 1730798
• PubChem SID: 162222615
• PubChem CID: 79015
• CHEBI ID: 48397
• Chemspider ID: 71348
• Wikipedia Title: Methanediol

CALCULATED PROPERTIES

• Acid pKa: 13.481529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0985781
• LogD (pH = 7.4): -1.0985785
• Log P: -1.0985781
• Molar Refractivity: 9.3631 cm^3
• Polarizability: 3.9234614 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 194°C (at 101 kPa)
• Flash Point: 99.753 °C
• Density: 1.199 g cm^-3
• Refractive Index: 1.401
• Vapor Pressure: 16.1 Pa