4-bromo-5-fluoro-2-methoxyaniline

• ChemBase ID: 289178
• Molecular Formular: C7H7BrFNO
• Molecular Mass: 220.0389832
• Monoisotopic Mass: 218.96950407
• SMILES: Nc1cc(F)c(Br)cc1OC
• Canonical SMILES: COc1cc(Br)c(cc1N)F
• InChI: InChI=1S/C7H7BrFNO/c1-11-7-2-4(8)5(9)3-6(7)10/h2-3H,10H2,1H3
• InChIKey: WOFOKKKWMDHLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-methoxyaniline
• IUPAC Traditional name: 4-bromo-5-fluoro-2-methoxyaniline
• Synonyms: 4-Bromo-5-fluoro-2-methoxyaniline; 4-Bromo-5-fluoro-2-methoxyaniline

Database IDs

• CAS Number: 330794-03-1
• MDL Number: MFCD21603958
• PubChem SID: 180674709
• PubChem CID: 22347298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8974367
• LogD (pH = 7.4): 1.8980948
• Log P: 1.8981031
• Molar Refractivity: 45.0608 cm^3
• Polarizability: 16.694954 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95+%; 96%