[3-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 9165
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1cc(cc(c1)CN)OC(F)(F)F
• Canonical SMILES: NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
• InChIKey: TUPUHSXMDIWJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 3-(Trifluoromethoxy)benzylamine; m-Trifluoromethoxybenzyl amine; 3-(Trifluoromethoxy)benzylamine 97%; 3-(Trifluoromethoxy)benzylamine; 3-(三氟甲氧基)苯甲胺

Database IDs

• CAS Number: 93071-75-1
• MDL Number: MFCD00061267
• Beilstein Number: 8763246
• PubChem SID: 160972472
• PubChem CID: 145264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44452626
• LogD (pH = 7.4): 0.58789283
• Log P: 2.5301259
• Molar Refractivity: 37.6017 cm^3
• Polarizability: 15.573867 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4525

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 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: 96%; 97%