pent-2-enenitrile

• ChemBase ID: 151573
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: CC/C=C/C#N
• Canonical SMILES: CC/C=C/C#N
• InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3
• InChIKey: ISBHMJZRKAFTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-2-enenitrile
• IUPAC Traditional name: pent-2-enenitrile
• Synonyms: 2-Pentenenitrile; 2-戊烯腈

Database IDs

• CAS Number: 13284-42-9
• EC Number: 236-297-0
• MDL Number: MFCD00001936
• Beilstein Number: 1719854
• PubChem SID: 24887100; 162245726
• PubChem CID: 5364360

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: 122-127 °C(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.821 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25
• Safety Statements: 16-28-36/37-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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 3275 6.1/PG 2

Product Information

• Purity: ~70% (GC)
• Grade: technical
• Linear Formula: CH3CH2CH=CHCN

DETAILS

Sigma Aldrich - 77005

Packaging
1 L in glass bottle