2-methoxy-4-nitrobenzonitrile

• ChemBase ID: 145257
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: COc1cc(ccc1C#N)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3
• InChIKey: MLIKCKXLGYEGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzonitrile
• IUPAC Traditional name: 2-methoxy-4-nitrobenzonitrile
• Synonyms: 2-Methoxy-4-nitrobenzonitrile; 2-methoxy-4-nitrobenzonitrile; 2-甲氧基-4-硝基苯甲腈

Database IDs

• CAS Number: 101084-96-2
• MDL Number: MFCD02093781
• PubChem SID: 162239465; 24874441
• PubChem CID: 291867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6116549
• LogD (pH = 7.4): 1.6116549
• Log P: 1.6116549
• Molar Refractivity: 44.5633 cm^3
• Polarizability: 16.612167 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C; 177-180 °C(lit.); 177-180°C
• Hydrophobicity(logP): 1.566

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: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 98%
• Linear Formula: CH3OC6H3(NO2)CN

DETAILS

Sigma Aldrich - 524751

Packaging
5 g in glass bottle