propanenitrile

• ChemBase ID: 107880
• Molecular Formular: C3H5N
• Molecular Mass: 55.0785
• Monoisotopic Mass: 55.04219917
• SMILES: CCC#N
• Canonical SMILES: CCC#N
• InChI: InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
• InChIKey: FVSKHRXBFJPNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanenitrile
• IUPAC Traditional name: propionitrile
• Synonyms: Propionitrile; Cyanoethane; Ethyl cyanide; Propionitrile; Propylnitrile; Propionitrile; ETHYL CYANIDE; propiononitrile; 乙基氰; 丙腈

Database IDs

• CAS Number: 107-12-0
• EC Number: 203-464-4
• MDL Number: MFCD00001948
• Beilstein Number: 773680
• Merck Index: 147827
• PubChem SID: 24851152; 24887033; 162095495
• PubChem CID: 7854
• CHEMBL: 15871
• Chemspider ID: 7566
• MeSH Name: propionitrile
• Wikipedia Title: Propionitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.535139
• LogD (pH = 7.4): 0.535139
• Log P: 0.535139
• Molar Refractivity: 16.2499 cm^3
• Polarizability: 6.096619 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -100.15 - -86.15°C (173 - 187 K); -92°C; -93 °C(lit.); -93°C; -95 - -93°C
• Boiling Point: 95.85 - 97.85°C (369 - 371 K); 97 °C(lit.); 97.2°C; 97-98°C
• Flash Point: 42.8 °F; 6 °C; 6°C(42°F)
• Density: 0.772 g/mL at 25 °C(lit.); 0.781; 0.783 g/ml; 772 mg mL^-1
• Refractive Index: 1.366; 1.3660; n20/D 1.366; n20/D 1.366(lit.)
• Vapor Pressure: 270 μmol Pa^-1 kg^-1
• Partition Coefficient: 0.176
• Hydrophobicity(logP): 0.135
• Heat Capacity: 105.3 J K^-1 mol^-1
• Std enthalpy of combustion: -1.94884–-1.94776 MJ mol^-1
• Std enthalpy of formation: 15.5 kJ mol^-1
• Std molar entropy: 189.33 J K^-1 mol^-1

Safety Information

• RTECS: UF9625000
• European Hazard Symbols: Flammable (F); Toxic (T); Highly toxic (T+)
• UN Number: 2404; UN2404
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-25-27-36; R:10-25-27; R11, R20, R25, R27, R36
• Safety Statements: 9-16-20-23-26-27/28-33-36/37/39-45-60; 9-16-28-36/37-45; S:16-28-29-36/37/39-45; S16, S36/37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS skull and crossbones; GHS02; GHS06
• GHS Signal Word: DANGER; Danger
• LD50: 39 mg kg^-1 (oral, rat)
• GHS Hazard statements: 225, 300, 310, 319, 332; H225-H300 + H310-H319-H332; H225-H300-H310-H331-H319
• GHS Precautionary statements: 210, 264, 280, 301+310, 302+350, 305+351+338; P210-P264-P280-P301 + P310-P302 + P350-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2404 3/PG 2

Product Information

• Purity: ≥99.0% (GC); ≥99.5% (GC); 95%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CN

DETAILS

MP Biomedicals - 05205300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 185590

Packaging
5, 100, 500 mL in glass bottle