2-methylbut-2-enenitrile

• ChemBase ID: 134429
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: C/C=C(\C)/C#N
• Canonical SMILES: C/C(=C\C)/C#N
• InChI: InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3
• InChIKey: IHXNSHZBFXGOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-2-enenitrile
• IUPAC Traditional name: 2-butenenitrile, 2-methyl-
• Synonyms: 2,3-Dimethylacrylonitrile; 2-Methyl-2-butenenitrile; 2-methylbut-2-enenitrile; 2,3-二甲基丙烯腈; 2-甲基-2-丁烯腈

Database IDs

• CAS Number: 4403-61-6
• EC Number: 224-544-5
• MDL Number: MFCD00037169
• Beilstein Number: 1719984
• PubChem SID: 162228705; 24884491
• PubChem CID: 5355732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5397483
• LogD (pH = 7.4): 1.5397483
• Log P: 1.5397483
• Molar Refractivity: 26.3013 cm^3
• Polarizability: 9.543683 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-120 °C(lit.)
• Flash Point: 1.4 °F; -17 °C
• Density: 0.810 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.417
• Hydrophobicity(logP): 1.129

Safety Information

• RTECS: EM8312500
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3273
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22
• Safety Statements: 16-23-36/37
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H332
• GHS Precautionary statements: P210-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3273 3/PG 2

Product Information

• Purity: 50-55% (GC); 95%
• Grade: technical
• Impurities: ~30% 2-methyl-3-butenenitrile
• Linear Formula: CH3CH=C(CH3)CN