2-methyl-5-nitrobenzonitrile

• ChemBase ID: 70610
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(#N)c1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: N#Cc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
• InChIKey: XOSDYLFXPMFRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzonitrile
• IUPAC Traditional name: 2-methyl-5-nitrobenzonitrile
• Synonyms: 2-Methyl-5-nitrobenzonitrile; 2-Cyano-4-nitrotoluene; 3-Cyano-4-methylnitrobenzene; 5-Nitro-o-tolunitrile; 2-Methyl-5-nitrobenzonitrile; 5-硝基邻甲苯腈; 2-甲基-5-硝基苯甲腈

Database IDs

• CAS Number: 939-83-3
• MDL Number: MFCD00017040
• Beilstein Number: 1947376
• PubChem SID: 162036325; 24861288
• PubChem CID: 350143

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: 15.812468 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103.5-107.5 °C(lit.); 104-106°C; 104-108°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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: false; 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 - 345016

Packaging
5 g in glass bottle