4-methyl-3-nitrobenzonitrile

• ChemBase ID: 89334
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: N#Cc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
• InChIKey: KOFBNBCOGKLUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzonitrile
• IUPAC Traditional name: 4-methyl-3-nitrobenzonitrile
• Synonyms: 4-Cyano-2-nitrotoluene; 5-Cyano-2-methylnitrobenzene; 3-Nitro-p-tolunitrile; 4-Methyl-3-nitrobenzonitrile; 4-Methyl-3-nitrobenzonitrile; 3-Nitro-4-methylbenzonitrile; 4-Methyl-3-nitrobenzonitrile; 3-Nitro-4-methylbenzonitrile; 2-Nitro-p-toluonitrile; 3-硝基对甲苯腈; 4-甲基-3-硝基苯甲腈

Database IDs

• CAS Number: 939-79-7
• EC Number: 000-000-0
• MDL Number: MFCD00031482
• Beilstein Number: 2047311
• PubChem SID: 24873513; 162076214
• PubChem CID: 589333

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: 15.813117 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Crystalline Solid
• Melting Point: 102-106 °C(lit.); 103-108°C; 106.2-106.7°C
• Boiling Point: 171°C/12mm; 171°C/12mm
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 510572

Packaging
5, 25 g in glass bottle