[4-methoxy-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 268173
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(c1c(ccc(c1)OC)CN)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)CN
• InChI: InChI=1S/C9H10F3NO/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: GRRJRPNJFJEEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-methoxy-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: [4-methoxy-2-(trifluoromethyl)phenyl]methanamine; 4-Methoxy-2-(trifluoromethyl)benzylamine; 4-甲氧基-2-(三氟甲基)苄胺, JRD

Database IDs

• MDL Number: MFCD09025405
• PubChem SID: 164324083
• PubChem CID: 43138648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1330633
• LogD (pH = 7.4): 0.016977997
• Log P: 1.8191915
• Molar Refractivity: 46.9683 cm^3
• Polarizability: 17.353727 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4853
• Hydrophobicity(logP): 2.141

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: 95%; 97%