but-2-enenitrile

• ChemBase ID: 109454
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: C/C=C/C#N
• Canonical SMILES: C/C=C/C#N
• InChI: InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
• InChIKey: NKKMVIVFRUYPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enenitrile; (2E)-but-2-enenitrile
• IUPAC Traditional name: but-2-enenitrile; crotononitrile
• Synonyms: CROTONONITRILE; 2-Butenenitrile, mixture of cis and trans; Crotononitrile, mixture of cis and trans; 2-丁烯腈，顺式和反式混合物; 巴豆腈，顺式和反式混合物

Database IDs

• CAS Number: 4786-20-3
• EC Number: 225-335-1
• MDL Number: MFCD00001935
• Beilstein Number: 1719747
• PubChem SID: 162096314; 24855216
• PubChem CID: 637921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1441978
• LogD (pH = 7.4): 1.1441978
• Log P: 1.1441978
• Molar Refractivity: 21.9442 cm^3
• Polarizability: 7.6987753 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 0.824 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419; n20/D 1.419(lit.)

Safety Information

• RTECS: GQ6322000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38; R:22
• Safety Statements: 16-26-36; S:36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3CH=CHCN

DETAILS

MP Biomedicals - 05211114

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252522

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - 28080

Caution
may discolor to yellow on storage