3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine

• ChemBase ID: 43377
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(cccc(c1)c1cc(on1)N)C(F)(F)F
• Canonical SMILES: Nc1onc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2
• InChIKey: RSEUZDISEUUYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
• Synonyms: 3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine; 3-[3-(Trifluoromethyl)phenyl]isoxazol-5-amine; 5-Amino-3-[3-(trifluoromethyl)phenyl]isoxazole; 3-[3-(Trifluoromethyl)phenyl]-5-isoxazolylamine

Database IDs

• CAS Number: 82360-94-9
• MDL Number: MFCD07787059
• PubChem SID: 162048140
• PubChem CID: 13035544

CALCULATED PROPERTIES

• Acid pKa: 15.7704735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5089877
• LogD (pH = 7.4): 2.5090792
• Log P: 2.5090804
• Molar Refractivity: 52.1916 cm^3
• Polarizability: 19.505697 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 91 - 93 °C; 91-93°C
• Hydrophobicity(logP): 2.778

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%