2-methylpropanenitrile

• ChemBase ID: 92718
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: N#CC(C)C
• Canonical SMILES: CC(C#N)C
• InChI: InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
• InChIKey: LRDFRRGEGBBSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanenitrile
• IUPAC Traditional name: isobutyronitrile
• Synonyms: 2-Methylpropanenitrile; 2-Methylpropionitrile; Isobutyronitrile; Isopropyl cyanide; Isobutyronitrile; 2-甲基丙腈; 异丙基氰; 氰化异丙烷; 异丁腈

Database IDs

• CAS Number: 78-82-0
• EC Number: 201-147-5
• MDL Number: MFCD00001873
• Beilstein Number: 1340512
• Merck Index: 145156
• PubChem SID: 162079416; 24895934; 24878313
• PubChem CID: 6559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0781252
• LogD (pH = 7.4): 1.0781252
• Log P: 1.0781252
• Molar Refractivity: 20.8244 cm^3
• Polarizability: 7.9380903 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -72 °C(lit.); -72°C; -72°C
• Boiling Point: 103-104°C; 107-108 °C(lit.); 107-108°C
• Flash Point: 3°C; 46.4 °F; 8 °C; 8°C(46°F)
• Auto Ignition Point: 899 °F
• Density: 0.77; 0.770; 0.770 g/mL at 20 °C(lit.)
• Refractive Index: 1.372; 1.3740; n20/D 1.372(lit.)
• Vapor Pressure: 100 mmHg ( 54.4 °C)
• Vapor Density: 2.38 (vs air)

Safety Information

• Storage Warning: Highly Flammable/Toxic
• RTECS: TZ4900000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2284; UN2284
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-23/24/25; 11-23/24/25-36/37/38
• Safety Statements: 4-9-20-27-36/37-45; 9-16-24/25-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H311-H315-H319-H335; H225-H301-H311-H330
• GHS Precautionary statements: P210-P261-P264-P280-P301 + P310-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2284 3/PG 2

Product Information

• Purity: 99%; 99.6%
• Linear Formula: (CH3)2CHCN

DETAILS

Sigma Aldrich - I15602

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - 538248

Packaging
1 L in glass bottle
100 mL in glass bottle