butanenitrile

• ChemBase ID: 92717
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: N#CCCC
• Canonical SMILES: CCCC#N
• InChI: InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
• InChIKey: KVNRLNFWIYMESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanenitrile
• IUPAC Traditional name: butyronitrile
• Synonyms: Butyronitrile; n-BUTYRONITRILE; n-Propyl cyanide; 1-Cyanopropane; Propyl cyanide; Butyronitrile; Butanenitrile; Butyronitrile; 丙基氰; 丁腈

Database IDs

• CAS Number: 109-74-0
• EC Number: 203-700-6
• MDL Number: MFCD00001968
• Beilstein Number: 1361452
• Merck Index: 141597
• PubChem SID: 162079415; 24878315; 24846181
• PubChem CID: 8008
• CHEBI ID: 51937
• Chemspider ID: 7717
• MeSH Name: N-butyronitrile
• Wikipedia Title: Butyronitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.97970766
• LogD (pH = 7.4): 0.97970766
• Log P: 0.97970766
• Molar Refractivity: 20.8509 cm^3
• Polarizability: 7.9380903 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless
• Melting Point: -111.90°C (161.25K); -112 °C(lit.); -112°C; -112°C
• Boiling Point: 115-117 °C(lit.); 115-117°C; 115-117°C; 116.85 - 118.85°C (390 - 392 K)
• Flash Point: 18 °C; 18°C; 18°C(64°F); 64.4 °F
• Auto Ignition Point: 488 °C; 910 °F
• Density: 0.792; 0.794; 0.794 g/mL at 25 °C(lit.); 0.80 g/ml; 794 mg mL^-1
• Refractive Index: 1.384; 1.3840; n20/D 1.384; n20/D 1.384(lit.)
• Vapor Pressure: 23 mmHg ( 25 °C); 3.1 Pa
• Vapor Density: 2.4 (vs air)
• Henry Constant: 190 μmol Pa^-1 kg^-1
• Heat Capacity: 134.2 J K^-1 mol^-1
• Std enthalpy of combustion: -2.579 MJ mol^-1
• Std enthalpy of formation: -6.8–-4.8 kJ mol^-1

Safety Information

• Storage Warning: Toxic/Highly Flammable
• RTECS: ET8750000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2411; UN2411
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-23/24/25; R:10-23/24/25; R11, R23/24/25
• Safety Statements: 1/2-16-36/37-45-63; 16-36/37-45-63; S:45; S1/2, S16, S36/37, S45, S63
• TSCA Listed: 是
• EU Index: 608-005-00-5
• GHS Pictograms: GHS flame; GHS skull and crossbones; GHS02; GHS06
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  2

  2

  0
• LD50: 50 mg kg^-1 (oral, rat)
• Explode Limits: 1.65–?%
• GHS Hazard statements: 225, 301, 311, 331; H225-H301-H311-H331
• GHS Precautionary statements: 210, 261, 280, 301+310, 311; P210-P261-P280-P301 + P310-P311; P210-P301+P310-P303+P361+P353-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 2411 3/PG 2

Product Information

• Purity: ≥99%; ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2CN

DETAILS

MP Biomedicals - 05209493

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 538264

Packaging
1 L in glass bottle
100 mL in glass bottle