1-bromo-4-methoxy-2-nitrobenzene

• ChemBase ID: 60198
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1cc(cc(c1Br)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: KCOBIBRGPCFIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-methoxy-2-nitrobenzene
• Synonyms: 1-Bromo-4-methoxy-2-nitrobenzene; 4-Bromo-3-nitroanisole; 4-Bromo-3-nitroanisole; 4-溴-3-硝基苯甲醚

Database IDs

• CAS Number: 5344-78-5; 10079-53-5
• EC Number: 226-290-0
• MDL Number: MFCD00051511
• Beilstein Number: 2446617
• PubChem SID: 24860568; 162025939
• PubChem CID: 79288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243113
• LogD (pH = 7.4): 2.5243113
• Log P: 2.5243113
• Molar Refractivity: 46.4645 cm^3
• Polarizability: 17.760078 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C; 29-32°C; 31 - 33°C; 32-34 °C(lit.)
• Boiling Point: 153-154 °C/13 mmHg(lit.); 153-154°C/13mm; 153-154°C/13mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.816

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 338737

Packaging
5 g in glass bottle