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

• ChemBase ID: 296866
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: c1cc(c(c(c1)F)C(F)(F)F)CN
• Canonical SMILES: NCc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C8H7F4N/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3H,4,13H2
• InChIKey: KLMQAQHIEMIVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 771581-62-5
• MDL Number: MFCD06212983
• PubChem SID: 180682397
• PubChem CID: 20112155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.80309105
• LogD (pH = 7.4): 0.4580806
• Log P: 2.1195648
• Molar Refractivity: 40.7215 cm^3
• Polarizability: 14.669464 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4623

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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%