2-hydroxyacetonitrile

• ChemBase ID: 127596
• Molecular Formular: C2H3NO
• Molecular Mass: 57.05132
• Monoisotopic Mass: 57.02146372
• SMILES: OCC#N
• Canonical SMILES: OCC#N
• InChI: InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
• InChIKey: LTYRAPJYLUPLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyacetonitrile
• IUPAC Traditional name: glycolonitrile
• Synonyms: Cyanomethanol; Formaldehyde cyanohydrin; Glycolic nitrile; Hydroxyacetonitrile; Hydroxymethylnitrile; Glycolonitrile; Glycolic acid nitrile solution; Glycolonitrile; Glycolic acid nitrile solution; 乙醇腈 溶液; 羟基乙腈; 氰基甲醇; 甲醛氰醇; 乙醇腈 溶液

Database IDs

• CAS Number: 107-16-4
• EC Number: 203-469-1
• MDL Number: MFCD00042731
• Beilstein Number: 605328
• PubChem SID: 24873385; 24873384; 162221915; 24863334
• PubChem CID: 7857
• Chemspider ID: 7569
• MeSH Name: glycolonitrile
• Wikipedia Title: Glycolonitrile

CALCULATED PROPERTIES

• Acid pKa: 12.963895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9826449
• LogD (pH = 7.4): -0.9826461
• Log P: -0.9826449
• Molar Refractivity: 13.3252 cm^3
• Polarizability: 4.94508 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 99.55°C (372.7K) (at 2.3 kPa)
• Flash Point: 156.2 °F; 69 °C
• Density: 1.045 g/mL at 25 °C; 1.076 g/mL at 20 °C
• Refractive Index: n20/D 1.375; n20/D 1.376; n20/D 1.389

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 3276 6.1/PG 1

Product Information

• Concentration: ~55% in H2O; ~70% in H2O; 55 wt. % in H2O
• Impurities: 3 mol methyl alcohol
• Contains: ~0.5% phosphoric acid as stabilizer
• Linear Formula: HOCH2CN

DETAILS

Sigma Aldrich - 50640

Packaging
10, 50, 250 mL in glass bottle

Sigma Aldrich - 50642

Packaging
50, 250 mL in glass bottle

Sigma Aldrich - 374768

Packaging
1, 5 g in glass bottle