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

• ChemBase ID: 296306
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(c1cc(ccc1OC)CN)(F)(F)F
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)CN
• InChI: InChI=1S/C9H10F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: OLXNTNRECSTMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-methoxy-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 4-Methoxy-3-(trifluoromethyl)benzylamine; 4-甲氧基-3-三氟甲基苄胺

Database IDs

• CAS Number: 743408-04-0
• MDL Number: MFCD06212984
• PubChem SID: 180681837
• PubChem CID: 17750832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1558678
• LogD (pH = 7.4): -0.12599026
• Log P: 1.8191915
• Molar Refractivity: 46.9683 cm^3
• Polarizability: 17.354412 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4865

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%