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

• ChemBase ID: 100730
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: FC(c1c(c(cc(c1)Br)Cl)N)(F)F
• Canonical SMILES: Brc1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4BrClF3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
• InChIKey: GAOGWONUOUYZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-2-chloro-6-(trifluoromethyl)aniline
• Synonyms: 4-Bromo-2-chloro-6-(trifluoromethyl)aniline; 2-Amino-5-bromo-3-chlorobenzotrifluoride 95%; 4-Bromo-2-chloro-6-(trifluoromethyl)aniline; 4-溴-2-氯-6-(三氟甲基)苯胺

Database IDs

• CAS Number: 870703-71-2
• MDL Number: MFCD07369770
• PubChem SID: 162087759; 24883983
• PubChem CID: 16217937

CALCULATED PROPERTIES

• Acid pKa: 17.2102
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3949606
• LogD (pH = 7.4): 3.3949656
• Log P: 3.3949656
• Molar Refractivity: 49.1597 cm^3
• Polarizability: 17.858149 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C
• Density: 1.769 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H4BrClF3N

DETAILS

Sigma Aldrich - 653713

Packaging
1, 5 g in glass bottle