4-bromo-2-fluoro-6-(trifluoromethyl)aniline

• ChemBase ID: 99850
• Molecular Formular: C7H4BrF4N
• Molecular Mass: 258.0109728
• Monoisotopic Mass: 256.94632401
• SMILES: Nc1c(cc(cc1C(F)(F)F)Br)F
• Canonical SMILES: Brc1cc(F)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF4N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
• InChIKey: FWIDRROZQFRPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-2-fluoro-6-(trifluoromethyl)aniline
• Synonyms: 4-Bromo-2-fluoro-6-(trifluoromethyl)aniline 99%; 2-Amino-5-bromo-3-fluorobenzotrifluoride; 4-Bromo-2-fluoro-6-(trifluoromethyl)aniline; 4-溴-2-氟-6-(三氟甲基)苯胺

Database IDs

• CAS Number: 875664-46-3
• EC Number: None
• MDL Number: MFCD06660218
• PubChem SID: 162086097
• PubChem CID: 17750789

CALCULATED PROPERTIES

• Acid pKa: 15.502399
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.933621
• LogD (pH = 7.4): 2.9336228
• Log P: 2.9336228
• Molar Refractivity: 44.5713 cm^3
• Polarizability: 15.821509 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%