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

• ChemBase ID: 288145
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: NCc1cccc(C(F)(F)F)c1Cl
• Canonical SMILES: NCc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H,4,13H2
• InChIKey: GRFVQNWTQVWNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-chloro-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: (2-Chloro-3-(trifluoromethyl)phenyl)methanamine; 2-Chloro-3-(trifluoromethyl)benzylamine; 2-氯-3-(三氟甲基)苄胺

Database IDs

• CAS Number: 39226-96-5
• MDL Number: MFCD04115990
• PubChem SID: 180673676
• PubChem CID: 5224207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34908202
• LogD (pH = 7.4): 0.88789356
• Log P: 2.5809073
• Molar Refractivity: 45.3099 cm^3
• Polarizability: 16.791876 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• 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%