2-methyl-4-nitrobenzonitrile

• ChemBase ID: 76140
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [N+](=O)(c1cc(c(cc1)C#N)C)[O-]
• Canonical SMILES: N#Cc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
• InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitrobenzonitrile
• IUPAC Traditional name: 2-methyl-4-nitrobenzonitrile
• Synonyms: 4-Nitro-o-tolunitrile; 2-Methyl-4-nitrobenzonitrile; 4-Cyano-3-methylnitrobenzene; 2-Methyl-4-nitrobenzonitrile; 2-Methyl-4-nitro-benzonitrile; 4-硝基邻甲苯腈; 2-甲基-4-硝基苯甲腈

Database IDs

• CAS Number: 89001-53-6
• MDL Number: MFCD03095378
• PubChem SID: 24878186; 162041055
• PubChem CID: 4346367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2827475
• LogD (pH = 7.4): 2.2827475
• Log P: 2.2827475
• Molar Refractivity: 43.1413 cm^3
• Polarizability: 15.812667 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 99 - 101°C
• Hydrophobicity(logP): 1.957

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: O2NC6H3(CH3)CN

DETAILS

Sigma Aldrich - 537012

Packaging
1, 5 g in glass bottle