[3-methyl-5-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 296753
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)CN
• Canonical SMILES: NCc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: TXXSBJFLIMRWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-5-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-methyl-5-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 3-Methyl-5-(trifluoromethoxy)benzylamine; 3-甲基-5-(三氟甲氧基)苄胺, JRD

Database IDs

• MDL Number: MFCD09025379
• PubChem SID: 180682284
• PubChem CID: 46737545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.063870825
• LogD (pH = 7.4): 1.0636256
• Log P: 3.0435472
• Molar Refractivity: 42.6429 cm^3
• Polarizability: 17.302736 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4575

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%