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

• ChemBase ID: 100732
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: FC(c1c(c(cc(c1)Cl)Br)N)(F)F
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4BrClF3N/c8-5-2-3(9)1-4(6(5)13)7(10,11)12/h1-2H,13H2
• InChIKey: BSWOSDJUIAUNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-4-chloro-6-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-4-chloro-6-(trifluoromethyl)aniline; 2-Amino-3-bromo-5-chlorobenzotrifluoride; 2-Amino-3-bromo-5-chlorobenzotrifluoride; 2-Bromo-4-chloro-6-(trifluoromethyl)aniline; 2-Bromo-4-chloro-6-(trifluoromethyl)aniline; 2-氨基-3-溴-5-氯三氟甲苯; 2-溴-4-氯-6-(三氟甲基)苯胺

Database IDs

• CAS Number: 912617-74-4
• MDL Number: MFCD08436083
• PubChem SID: 24885192; 162086682
• PubChem CID: 16218277

CALCULATED PROPERTIES

• Acid pKa: 17.691332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3949602
• LogD (pH = 7.4): 3.3949656
• Log P: 3.3949656
• Molar Refractivity: 49.1597 cm^3
• Polarizability: 17.849686 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C; 32-34°C
• Flash Point: 108 °C; 226.4 °F

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H4BrClF3N

DETAILS

Sigma Aldrich - 673994

Packaging
1 g in glass bottle