3-bromo-4-(trifluoromethoxy)aniline

• ChemBase ID: 6622
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: c1c(c(cc(c1)N)Br)OC(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: RAQMUBDHNKQNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)aniline
• Synonyms: 3-Bromo-4-(trifluoromethoxy)aniline; 3-Bromo-4-(trifluoromethoxy)aniline; 1-Amino-3-bromo-4-(trifluoromethoxy)benzene; 3-Bromo-4-(trifluoromethoxy)aniline 98%; 3-溴-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 191602-54-7
• EC Number: None
• MDL Number: MFCD00190127
• PubChem SID: 160969929
• PubChem CID: 2736418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3393214
• LogD (pH = 7.4): 3.3441224
• Log P: 3.3441842
• Molar Refractivity: 41.4515 cm^3
• Polarizability: 16.658064 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%