2-methylbenzonitrile

• ChemBase ID: 92316
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: N#Cc1c(cccc1)C
• Canonical SMILES: N#Cc1ccccc1C
• InChI: InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
• InChIKey: NWPNXBQSRGKSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzonitrile
• IUPAC Traditional name: 2-methylbenzonitrile
• Synonyms: o-Tolunitrile; 2-Methylbenzonitrile; o-Tolunitrile; 2-Cyanotoluene; 2-Methylbenzonitrile; 2-甲基苯腈; 邻甲基苯腈; 邻甲苯腈

Database IDs

• CAS Number: 529-19-1
• EC Number: 208-451-7
• MDL Number: MFCD00001792
• Beilstein Number: 1857417
• Merck Index: 149537
• PubChem SID: 162079014; 24889248
• PubChem CID: 10721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3427634
• LogD (pH = 7.4): 2.3427634
• Log P: 2.3427634
• Molar Refractivity: 36.8208 cm^3
• Polarizability: 13.9448395 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13--11 °C; -13--11 °C(lit.); -14°C
• Boiling Point: 205 °C(lit.); 205-206°C
• Flash Point: 179.6 °F; 82 °C; 84°C(183°F)
• Density: 0.987; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.5279; n20/D 1.5279(lit.); n20/D 1.528

Safety Information

• RTECS: XV0600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38-52/53; 38-52/53
• Safety Statements: 23-26-37-61; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227-H402-H412; H315-H412
• GHS Precautionary statements: P261-P280G-P273-P305+P351+P338; P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Linear Formula: CH3C6H4CN

DETAILS

Sigma Aldrich - 119776

Packaging
500 g in glass bottle

Sigma Aldrich - 89660

Packaging
250 mL in glass bottle