2,6-dibromo-4-(trifluoromethyl)aniline

• ChemBase ID: 8705
• Molecular Formular: C7H4Br2F3N
• Molecular Mass: 318.9165696
• Monoisotopic Mass: 316.86625779
• SMILES: Nc1c(Br)cc(C(F)(F)F)cc1Br
• Canonical SMILES: Nc1c(Br)cc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H4Br2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
• InChIKey: DRSMEHXBOXHXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,6-dibromo-4-(trifluoromethyl)aniline
• Synonyms: 2,6-Dibromo-4-(trifluoromethyl)aniline; 2,6-Dibromo-4-(trifluoromethyl)aniline; 4-Amino-3,5-dibromobenzotrifluoride; 2,6-Dibromo-4-(trifluoromethyl)aniline 97%; 2,6-二溴-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 72678-19-4
• MDL Number: MFCD00068181
• Beilstein Number: 6314196
• PubChem SID: 160972012; 24879832
• PubChem CID: 144565

CALCULATED PROPERTIES

• Acid pKa: 19.086971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.559619
• LogD (pH = 7.4): 3.5596728
• Log P: 3.5596735
• Molar Refractivity: 51.9777 cm^3
• Polarizability: 19.086481 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 36-40°C; 38-40°C
• Boiling Point: 64-65°C/0.1mm; 65°C/0.1mm

Safety Information

• Storage Warning: Irritant; TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H2Br2CF3NH2

DETAILS

Sigma Aldrich - 559970

Packaging
1, 5 g in glass bottle