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

• ChemBase ID: 296305
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(c1cc(ccc1C)CN)(F)(F)F
• Canonical SMILES: NCc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H10F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: QPMGRSWJTRAJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 4-Methyl-3-(trifluoromethyl)benzylamine; 4-甲基-3-三氟甲基苄胺

Database IDs

• CAS Number: 771581-64-7
• MDL Number: MFCD06212985
• PubChem SID: 180681836
• PubChem CID: 17750833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.490985
• LogD (pH = 7.4): 0.49778014
• Log P: 2.4902842
• Molar Refractivity: 45.5463 cm^3
• Polarizability: 16.526196 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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: 20-26-36/37/39-45
• TSCA Listed: 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: 97%