(2Z)-pent-2-enenitrile

• ChemBase ID: 137275
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: C(=C\C#N)\CC
• Canonical SMILES: CC/C=C\C#N
• InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3-
• InChIKey: ISBHMJZRKAFTGE-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-pent-2-enenitrile
• IUPAC Traditional name: 2-pentenenitrile, (2Z)-
• Synonyms: cis-2-Pentenenitrile; 顺-2-戊烯腈

Database IDs

• CAS Number: 25899-50-7
• EC Number: 247-323-5
• MDL Number: MFCD00063014
• PubChem SID: 162231539
• PubChem CID: 6433944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5887665
• LogD (pH = 7.4): 1.5887665
• Log P: 1.5887665
• Molar Refractivity: 26.5452 cm^3
• Polarizability: 9.543683 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-128 °C/766 mmHg(lit.)
• Flash Point: 19 °C; 67 °F
• Density: 0.82 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)
• Vapor Pressure: 46 mmHg ( 50 °C)
• Vapor Density: 2.8 (vs air)

Safety Information

• RTECS: SB2260000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3273
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-36
• Safety Statements: 16-36/37/39-45-7/9
• RID/ADR: UN 3273 3/PG 2

Product Information

• Purity: 70%
• Grade: technical grade
• Impurities: ~20% alkyl nitriles; ~5% cyclohexane; 5% benzene
• Linear Formula: C2H5CH=CHCN

DETAILS

Sigma Aldrich - 318175

Other Notes
Contains a trace amount of HCN
Legal Information
DuPont product