[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 98632
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: NCc1c(ccc(c1)OC(F)(F)F)F
• Canonical SMILES: NCc1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C8H7F4NO/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: MBNLPGBRZXRZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [2-fluoro-5-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)benzylamine; [2-Fluoro-5-(trifluoromethoxy)phenyl]methylamine; 2-Fluoro-5-(trifluoromethoxy)benzylamine; 2-氟-5-(三氟甲氧基)苄胺

Database IDs

• CAS Number: 886498-13-1
• MDL Number: MFCD04115895
• PubChem SID: 162105157
• PubChem CID: 3739302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20213701
• LogD (pH = 7.4): 1.1814715
• Log P: 2.6728277
• Molar Refractivity: 37.8181 cm^3
• Polarizability: 15.473477 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4395

Safety Information

• Storage Warning: Air Sensitive; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• 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%