5-bromo-1-fluoro-2-methoxy-3-nitrobenzene

• ChemBase ID: 100723
• Molecular Formular: C7H5BrFNO3
• Molecular Mass: 250.0219032
• Monoisotopic Mass: 248.94368325
• SMILES: O(c1c(cc(cc1[N+](=O)[O-])Br)F)C
• Canonical SMILES: COc1c(F)cc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3
• InChIKey: CVCAYLYLJKBSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene
• IUPAC Traditional name: 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene
• Synonyms: 4-Bromo-2-fluoro-6-nitrophenyl methyl ether; 5-Bromo-1-fluoro-2-methoxy-3-nitrobenzene; 4-Bromo-2-fluoro-6-nitroanisole; 4-Bromo-2-fluoro-6-nitroanisole; 4-溴-2-氟-6-硝基苯甲醚

Database IDs

• CAS Number: 74266-66-3
• MDL Number: MFCD00013374
• PubChem SID: 162087450; 24859234
• PubChem CID: 557159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6670134
• LogD (pH = 7.4): 2.6670134
• Log P: 2.6670134
• Molar Refractivity: 46.6809 cm^3
• Polarizability: 17.666126 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 53-56°C; 58-60 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 97%
• Linear Formula: BrC6H2(F)(NO2)OCH3

DETAILS

Sigma Aldrich - 323268

Packaging
1, 5 g in glass bottle