[2-fluoro-3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 7318
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: c1cc(c(c(c1)CN)F)C(F)(F)F
• Canonical SMILES: NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H7F4N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H,4,13H2
• InChIKey: PQUYJDPJHOSOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-fluoro-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 2-Fluoro-3-(trifluoromethyl)benzylamine; 2-Fluoro-3-(trifluoromethyl)benzylamine; 2-Fluoro-3-(trifluoromethyl)benzylamine 97%; 2-氟-3-(三氟甲基)苄胺

Database IDs

• CAS Number: 239135-49-0
• MDL Number: MFCD00061161
• PubChem SID: 160970625
• PubChem CID: 2737565

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.6118895
• Log P: 2.1195648
• Molar Refractivity: 40.7215 cm^3
• Polarizability: 14.669343 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.76061887

PROPERTIES

Physical Property

• Boiling Point: 193 deg. C; 193°C; 193°C
• Flash Point: 83°C; 83°C(181°F)
• Density: 1.321
• Refractive Index: 1.4548

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under nitrogen; KEEP COLD, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%