2-bromo-4-(trifluoromethoxy)aniline

• ChemBase ID: 16328
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: c1c(cc(c(c1)N)Br)OC(F)(F)F
• Canonical SMILES: Nc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2
• InChIKey: ROSTYHNIIDIBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-bromo-4-(trifluoromethoxy)aniline
• Synonyms: 2-Bromo-4-trifluoromethoxyaniline; 2-Bromo-4-(trifluoromethoxy)aniline; 2-Bromo-4-(trifluoromethoxy)aniline 98%; 2-Bromo-4-(trifluoromethoxy)aniline; 2-溴-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 175278-17-8
• MDL Number: MFCD00203478
• PubChem SID: 160979635; 24869312
• PubChem CID: 688296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3424578
• LogD (pH = 7.4): 3.3441622
• Log P: 3.3441842
• Molar Refractivity: 41.4515 cm^3
• Polarizability: 16.655928 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209 °C(lit.); 60-62°C/0.3mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.693; 1.693 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.504(lit.)
• Hydrophobicity(logP): 3.237

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(OCF3)NH2

DETAILS

Sigma Aldrich - 457388

Packaging
10 g in glass bottle