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

• ChemBase ID: 8704
• Molecular Formular: C7H4Br2F3NO
• Molecular Mass: 334.9159696
• Monoisotopic Mass: 332.86117241
• SMILES: c1(cc(cc(c1N)Br)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)c(c(c1)Br)N)(F)F
• InChI: InChI=1S/C7H4Br2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
• InChIKey: JBSWOEGXMADXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2,6-dibromo-4-(trifluoromethoxy)aniline
• Synonyms: 2,6-Dibromo-4-(trifluoromethoxy)aniline 97%; 2,6-Dibromo-4-(trifluoromethoxy)aniline; 2,6-Dibromo-4-(trifluoromethoxy)aniline; 2,6-二溴-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 88149-49-9
• MDL Number: MFCD00153113
• PubChem SID: 24880081; 160972011
• PubChem CID: 2736797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1127286
• LogD (pH = 7.4): 4.112934
• Log P: 4.1129365
• Molar Refractivity: 49.0743 cm^3
• Polarizability: 19.911768 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-74 °C(lit.)
• Boiling Point: 65°C/0.1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H2Br2OCF3NH2