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

• ChemBase ID: 7306
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: c1c(c(cc(c1)CN)C(F)(F)F)F
• Canonical SMILES: NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H7F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2
• InChIKey: HZDVQEUISWBXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-fluoro-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 4-Fluoro-3-(trifluoromethyl)benzyl amine; 4-Fluoro-3-(trifluoromethyl)benzylamine; (4-Fluoro-3-(trifluoromethyl)phenyl)methanamine; 4-Fluoro-3-(trifluoromethyl)benzylamine; 5-(Aminomethyl)-2-fluorobenzotrifluoride, [4-Fluoro-3-(trifluoromethyl)phenyl]methylamine; 4-Fluoro-3-(trifluoromethyl)benzylamine 97%; 4-氟-3-三氟甲基苄胺

Database IDs

• CAS Number: 67515-74-6
• MDL Number: MFCD00070814
• Beilstein Number: 3083164
• PubChem SID: 160970613
• PubChem CID: 522270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84745747
• LogD (pH = 7.4): 0.2295545
• Log P: 2.1195648
• Molar Refractivity: 40.7215 cm^3
• Polarizability: 14.66947 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101°C/3mm; 101°C/3mm
• Refractive Index: 1.4545; 1.456

Safety Information

• Storage Warning: Air Sensitive; AIR SENSITIVE, CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• 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: false; 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: 94%; 95+%; 97%