pent-4-enenitrile

• ChemBase ID: 148541
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: C=CCCC#N
• Canonical SMILES: C=CCCC#N
• InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
• InChIKey: CFEYBLWMNFZOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-enenitrile
• IUPAC Traditional name: 4-pentenenitrile
• Synonyms: 4-Pentenenitrile; 4-戊烯腈

Database IDs

• CAS Number: 592-51-8
• EC Number: 209-762-0
• MDL Number: MFCD00151259
• PubChem SID: 162242716; 24879303
• PubChem CID: 11604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1202884
• LogD (pH = 7.4): 1.1202884
• Log P: 1.1202884
• Molar Refractivity: 25.496 cm^3
• Polarizability: 9.543683 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C(lit.)
• Density: 0.814 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22
• Safety Statements: 28-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3275 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH2=CHCH2CH2CN

DETAILS

Sigma Aldrich - 553077

Packaging
5 g in glass bottle