3-bromo-5-fluoro-4-methoxyaniline

• ChemBase ID: 99831
• Molecular Formular: C7H7BrFNO
• Molecular Mass: 220.0389832
• Monoisotopic Mass: 218.96950407
• SMILES: O(c1c(cc(cc1F)N)Br)C
• Canonical SMILES: COc1c(F)cc(cc1Br)N
• InChI: InChI=1S/C7H7BrFNO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
• InChIKey: DPALOVXCAGMEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-4-methoxyaniline
• IUPAC Traditional name: 3-bromo-5-fluoro-4-methoxyaniline
• Synonyms: 3-Bromo-5-fluoro-p-anisidine; 3-Bromo-5-fluoro-4-methoxyaniline; 4-Amino-2-bromo-6-fluoroanisole; 3-Bromo-5-fluoro-4-methoxyaniline 98%; 3-BroMo-5-fluoro-4-Methoxyaniline; 3-溴-5-氟-4-甲氧基苯胺

Database IDs

• CAS Number: 875664-44-1
• MDL Number: MFCD08062384
• PubChem SID: 162086078
• PubChem CID: 24721224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8951895
• LogD (pH = 7.4): 1.8980664
• Log P: 1.8981031
• Molar Refractivity: 45.0608 cm^3
• Polarizability: 16.693884 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73°C

Safety Information

• Storage Warning: Irritant
• 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
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%