2-hydroxypropanenitrile

• ChemBase ID: 128008
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: N#CC(C)O
• Canonical SMILES: CC(C#N)O
• InChI: InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3
• InChIKey: WOFDVDFSGLBFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanenitrile
• IUPAC Traditional name: 2-hydroxypropanenitrile
• Synonyms: 2-Hydroxypropionitrile; DL-Lactonitrile; Acetaldehyde cyanohydrin; Lactonitrile; 2-羟基丙腈; 乙醛氰醇; DL-乳腈

Database IDs

• CAS Number: 78-97-7
• EC Number: 201-163-2
• MDL Number: MFCD00004507
• Beilstein Number: 605366
• PubChem SID: 162222324; 24885984
• PubChem CID: 6572
• Chemspider ID: 21106532
• Wikipedia Title: Lactonitrile

CALCULATED PROPERTIES

• Acid pKa: 12.885647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41388068
• LogD (pH = 7.4): -0.41388208
• Log P: -0.41388065
• Molar Refractivity: 17.8191 cm^3
• Polarizability: 6.7570677 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/17 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.991 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.404

Safety Information

• RTECS: OD8225000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3276
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 20-25-27
• Safety Statements: 23-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H332
• GHS Precautionary statements: P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3276 6.1/PG 1

Product Information

• Purity: ≥97.0% (T)
• Impurities: ~1% water
• Contains: ~1% phosphoric acid as stabilizer
• Linear Formula: CH3CH(OH)CN

DETAILS

Sigma Aldrich - 69830

Packaging
25, 100 mL in glass bottle