[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 296177
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: Fc1cc(CN)ccc1OC(F)(F)F
• Canonical SMILES: NCc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C8H7F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: LKKOOHKPOMOOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 3-Fluoro-4-(trifluoromethoxy)benzylamine; 3-氟-4-三氟甲氧基苄胺

Database IDs

• CAS Number: 886499-13-4
• EC Number: None
• MDL Number: MFCD06660207
• PubChem SID: 180681708
• PubChem CID: 17750674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29097983
• LogD (pH = 7.4): 0.8032749
• Log P: 2.6728277
• Molar Refractivity: 37.8181 cm^3
• Polarizability: 15.473956 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: 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%