3-bromo-5-(trifluoromethoxy)aniline

• ChemBase ID: 94944
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: Brc1cc(cc(c1)OC(F)(F)F)N
• Canonical SMILES: Nc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-4-1-5(12)3-6(2-4)13-7(9,10)11/h1-3H,12H2
• InChIKey: GJUHRBPRJGNGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)aniline
• Synonyms: 3-Amino-5-(trifluoromethoxy)bromobenzene; 3-Bromo-5-(trifluoromethoxy)aniline 99%; 3-Bromo-5-(trifluoromethoxy)aniline, JRD; 3-溴-5-(三氟甲氧基)苯胺, JRD

Database IDs

• MDL Number: MFCD08458076
• PubChem SID: 162081596
• PubChem CID: 26985421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.343683
• LogD (pH = 7.4): 3.3441777
• Log P: 3.3441842
• Molar Refractivity: 41.4515 cm^3
• Polarizability: 16.65287 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%