acetyl cyanide

• ChemBase ID: 148273
• Molecular Formular: C3H3NO
• Molecular Mass: 69.06202
• Monoisotopic Mass: 69.02146372
• SMILES: CC(=O)C#N
• Canonical SMILES: CC(=O)C#N
• InChI: InChI=1S/C3H3NO/c1-3(5)2-4/h1H3
• InChIKey: QLDHWVVRQCGZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl cyanide
• IUPAC Traditional name: propanenitrile, 2-oxo-
• Synonyms: 2-Oxopropionitrile; Acetyl cyanide; Pyruvonitrile; 2-氧代丙腈; 乙酰氰; 丙酮腈

Database IDs

• CAS Number: 631-57-2
• MDL Number: MFCD00001838
• Beilstein Number: 1737633
• PubChem SID: 24849842; 24856317; 162242449
• PubChem CID: 69430

CALCULATED PROPERTIES

• Acid pKa: 16.40986
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2904895
• LogD (pH = 7.4): 0.2904895
• Log P: 0.2904895
• Molar Refractivity: 16.969 cm^3
• Polarizability: 6.223362 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.376; n20/D 1.376(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 3273
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/25-37/38-51/53
• Safety Statements: 16-45-61
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H331-H315-H335-H412
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3273 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%
• Grade: technical
• Linear Formula: CH3COCN

DETAILS

Sigma Aldrich - 269212

General description
may contain ca. 5% mesitylene
Packaging
5, 25 g in glass bottle