1-bromo-2-methoxy-4-nitrobenzene

• ChemBase ID: 91105
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O(c1c(ccc(c1)[N+](=O)[O-])Br)C
• Canonical SMILES: COc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: NTKADLOYTKVXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-methoxy-4-nitrobenzene
• Synonyms: 1-Bromo-2-methoxy-4-nitrobenzene; 2-Bromo-5-nitroanisole; 2-Bromo-5-nitroanisole; 2-溴-5-硝基苯甲醚

Database IDs

• CAS Number: 77337-82-7
• EC Number: 278-669-5
• MDL Number: MFCD00041250
• Beilstein Number: 2520496
• PubChem SID: 162077809
• PubChem CID: 101293

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: 17.760365 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107°C; 103-105°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%