4-methyl-2-nitrobenzonitrile

• ChemBase ID: 86983
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [N+](=O)(c1cc(ccc1C#N)C)[O-]
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3
• InChIKey: QGBSLPHQCUIZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitrobenzonitrile
• IUPAC Traditional name: 4-methyl-2-nitrobenzonitrile
• Synonyms: 4-methyl-2-nitrobenzonitrile; 2-Nitro-p-tolunitrile; 4-Methyl-2-nitrobenzonitrile; 2-硝基对甲苯腈; 4-甲基-2-硝基苯甲腈

Database IDs

• CAS Number: 26830-95-5
• EC Number: 248-019-5
• MDL Number: MFCD00056107
• PubChem SID: 24852826; 162074099
• PubChem CID: 96235

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: 15.81521 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C; 97-99 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 214299

Packaging
1 g in glass bottle
250 mg in glass bottle