2-(morpholin-4-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 8838
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: C1OCCN(C1)c1ccc(cc1N)C(F)(F)F
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(9(15)7-8)16-3-5-17-6-4-16/h1-2,7H,3-6,15H2
• InChIKey: CNVOJNRNRNAOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(trifluoromethyl)aniline
• Synonyms: N-[2-Amino-4-(trifluoromethyl)phenyl]-morpholine; 2-morpholino-5-(trifluoromethyl)aniline; 3-Amino-4-(4-morpholino)benzotrifluoride; 4-[2-Amino-4-(trifluoromethyl)phenyl]morpholine; 2-(4-Morpholinyl)-5-(trifluoromethyl)aniline; 2-Morpholin-4-yl-5-trifluoromethyl-phenylamine; N-[2-Amino-4-(trifluoromethyl)phenyl]morpholine 97%; 2-(4-吗啉基)-5-(三氟甲基)苯胺

Database IDs

• CAS Number: 784-57-6
• MDL Number: MFCD00042160
• Beilstein Number: 213147
• PubChem SID: 160972145
• PubChem CID: 136624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9104669
• LogD (pH = 7.4): 1.9116961
• Log P: 1.9117117
• Molar Refractivity: 60.2352 cm^3
• Polarizability: 21.117966 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C; 127-128°C; 133 - 135°C
• Hydrophobicity(logP): 2.198

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%