but-3-enenitrile

• ChemBase ID: 107368
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: C=CCC#N
• Canonical SMILES: C=CCC#N
• InChI: InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
• InChIKey: SJNALLRHIVGIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-enenitrile
• IUPAC Systematic name: 3-Butenenitrile
• IUPAC Traditional name: 3-butenenitrile
• Synonyms: ALLYL CYANIDE; Pyruvonitrile; Propanenitrile, 2-oxo-; α-Oxopropionitrile; Oxopropionitrile; Oxypropionitrile; Pyruvic acid nitrile; 2-Oxopropionitrile; 2-Oxopropanenitrile; 2-Oxopropiononitrile; 3-Butenenitrile; Vinylacetonitrile; Allyl cyanide; Allyl cyanide; 3-Butenenitrile; but-3-enenitrile; 3-丁烯腈; 乙烯乙腈; 烯丙基氰; 烯丙基腈; 3-丁烯腈

Database IDs

• CAS Number: 109-75-1
• EC Number: 203-701-1
• MDL Number: MFCD00001962
• Beilstein Number: 605352
• Merck Index: 14290
• PubChem SID: 24847509; 162093207
• PubChem CID: 8009
• Chemspider ID: 13876176
• Wikipedia Title: Allyl_cyanide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6757197
• LogD (pH = 7.4): 0.6757197
• Log P: 0.6757197
• Molar Refractivity: 20.895 cm^3
• Polarizability: 7.6987753 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colourless liquid; Liquid
• Melting Point: -87 - -85°C; -87°C
• Boiling Point: 116 - 121°C; 116-120 °C(lit.); 116-121 °C(lit.); 118-120°C
• Flash Point: 23°C(75°F); 24 °C; 24°C (75.2°F); 75.2 °F
• Auto Ignition Point: 851 °F
• Density: 0.834; 0.834 g/cm^3; 0.834 g/mL at 20 °C(lit.); 0.834 g/mL at 25 °C(lit.)
• Refractive Index: 1.4050; n20/D 1.405(lit.); n20/D 1.406
• Hydrophobicity(logP): 0.38

Safety Information

• RTECS: EM8050000
• European Hazard Symbols: Toxic (T); Toxic (T)
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21-25-36/37-63; 10-21-23/25-36/38; R:25-27; R10, R21, R23/25, R36/38,
• Safety Statements: 26-36/37/39-45; 26-36/37-45; R; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS skull and crossbones; GHS02; GHS06; GHS08
• GHS Signal Word: Danger; Danger
• Ingestion Hazard: Toxic if swallowed.
• Inhalation Hazard: May be fatal if inhaled. Causes respiratory tract irritation.
• Eye Hazard: Causes eye irritation.
• Skin Hazard: Causes skin irritation.
• Main Hazard: Flammable, poison, irritates skin and eyes
• NFPA704:
  

  3

  4

  0
• GHS Hazard statements: 226; H226-H301 + H331-H312-H315-H319; H301-H331-H312-H319-H335-H226-H361
• GHS Precautionary statements: 280; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-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 1992 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 90+%; 95%; 98%
• Grade: purum
• Linear Formula: CH2=CHCH2CN

DETAILS

MP Biomedicals - 05203455

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122793

Packaging
5, 100 g in glass bottle