1-methoxy-3-nitrobenzene

• ChemBase ID: 149396
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: COc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
• InChIKey: WGYFINWERLNPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-nitrobenzene
• IUPAC Traditional name: 3-nitroanisole
• Synonyms: 1-Methoxy-3-nitrobenzene; 3-Nitroanisole; 1-甲氧基-3-硝基苯; 3-硝基苯甲醚

Database IDs

• CAS Number: 555-03-3
• EC Number: 209-079-8
• MDL Number: MFCD00007237
• Beilstein Number: 1865326
• PubChem SID: 162243561; 24855288; 24862791
• PubChem CID: 11140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7555587
• LogD (pH = 7.4): 1.7555587
• Log P: 1.7555587
• Molar Refractivity: 39.8459 cm^3
• Polarizability: 14.749253 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38 °C(lit.)
• Boiling Point: 121-123 °C/8 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3458
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3458 6.1/PG 3

Product Information

• Purity: 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: O2NC6H4OCH3

DETAILS

Sigma Aldrich - 255114

Packaging
5, 25 g in glass bottle