pent-3-enenitrile

• ChemBase ID: 112815
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: C/C=C/CC#N
• Canonical SMILES: C/C=C/CC#N
• InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3
• InChIKey: UVKXJAUUKPDDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-enenitrile; (3E)-pent-3-enenitrile
• IUPAC Traditional name: pent-3-enenitrile; (3E)-pent-3-enenitrile
• Synonyms: 3-PENTENONITRILE; 3-Pentenenitrile, predominately trans; 3-Pentenenitrile; 3-戊烯腈，主要为反式; 3-戊烯腈

Database IDs

• CAS Number: 4635-87-4; 16529-66-1
• EC Number: 225-060-7
• MDL Number: MFCD00001963
• Beilstein Number: 1737881
• PubChem SID: 24887101; 162097958; 24858477
• PubChem CID: 5324707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0623547
• LogD (pH = 7.4): 1.0623547
• Log P: 1.0623547
• Molar Refractivity: 26.5685 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: 141-145 °C(lit.); 144-147 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 0.837 g/mL at 25 °C(lit.); 0.842 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 24.9 mmHg ( 50 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-22-23; 10-23/24/25-36/37/38
• Safety Statements: 36/37/39-41-45; 45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H318-H331-H335; H226-H302-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3275 6.1/PG 2

Product Information

• Purity: ≥90% (GC); 95%
• Grade: technical
• Linear Formula: CH3CH=CHCH2CN

DETAILS

MP Biomedicals - 05225998

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 77008

Packaging
250 mL in glass bottle

Sigma Aldrich - 306118

Packaging
250 mL in glass bottle
Legal Information
DuPont product