[3-bromo-5-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 296731
• Molecular Formular: C8H7BrF3NO
• Molecular Mass: 270.0464896
• Monoisotopic Mass: 268.96631051
• SMILES: c1c(cc(cc1OC(F)(F)F)Br)CN
• Canonical SMILES: NCc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H7BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: LYWSEMAXLWKKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-bromo-5-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 3-Bromo-5-(trifluoromethoxy)benzylamine, JRD; 3-溴-5-(三氟甲氧基)苄胺, JRD

Database IDs

• MDL Number: MFCD11519380
• PubChem SID: 180682262
• PubChem CID: 53414437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33761096
• LogD (pH = 7.4): 1.4449201
• Log P: 3.2988784
• Molar Refractivity: 45.2245 cm^3
• Polarizability: 18.716553 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%