4-methoxy-2-nitrobenzonitrile

• ChemBase ID: 153023
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: COc1ccc(c(c1)[N+](=O)[O-])C#N
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
• InChIKey: UUYPUFCWSUBTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38469-83-9
• MDL Number: MFCD00667741
• PubChem SID: 24880972; 162247163
• PubChem CID: 288665

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: 16.613144 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H3(NO2)CN

DETAILS

Sigma Aldrich - 579130

Packaging
5 g in glass bottle