3-methyl-4-nitrobenzonitrile

• ChemBase ID: 87019
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [N+](=O)(c1ccc(cc1C)C#N)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3
• InChIKey: IHVNKSXTJZNBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzonitrile
• IUPAC Traditional name: 3-methyl-4-nitrobenzonitrile
• Synonyms: 5-Cyano-2-nitrotoluene; 4-Cyano-2-methylnitrobenzene; 3-Methyl-4-nitrobenzonitrile 97%; 4-Nitro-m-tolunitrile; 3-Methyl-4-nitrobenzonitrile; 3-Methyl-4-nitrobenzonitrile; 3-甲基-4-硝基苯甲腈

Database IDs

• CAS Number: 96784-54-2
• MDL Number: MFCD00017615
• Beilstein Number: 2443778
• PubChem SID: 162074135
• PubChem CID: 2801434

CALCULATED PROPERTIES

• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 15.813501 Å^3

PROPERTIES

Physical Property

• Melting Point: 78-84°C; 81-83°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%