(2H3)methanol

• ChemBase ID: 148711
• Molecular Formular: CH4O
• Molecular Mass: 32.04186
• Monoisotopic Mass: 32.02621475
• SMILES: CO
• Canonical SMILES: CO
• InChI: InChI=1S/CH4O/c1-2/h2H,1H3
• InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methanol
• IUPAC Traditional name: (^2H₃)methanol
• Synonyms: 1,1,1-Trideuteromethanol; Methyl-d3 alcohol; Methanol-d3; 甲醇-d3

Database IDs

• CAS Number: 1849-29-2
• EC Number: 217-435-9
• MDL Number: MFCD00055877
• Beilstein Number: 1732010
• PubChem SID: 162242886; 24861211
• PubChem CID: 123132

CALCULATED PROPERTIES

• Acid pKa: 15.775593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.51857704
• LogD (pH = 7.4): -0.5185771
• Log P: -0.51857704
• Molar Refractivity: 8.2613 cm^3
• Polarizability: 3.208889 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.867 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.327(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2

Product Information

• Isotopic Purity: 99.8 atom % D
• Mol. Weight: mol wt 35.07
• Linear Formula: CD3OH

DETAILS

Sigma Aldrich - 343854

Packaging
1, 5, 10 g in ampule