4-(1,3-oxazol-5-yl)aniline

• ChemBase ID: 40385
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1coc(c1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C9H8N2O/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2
• InChIKey: SLJBMRSOKUTXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-5-yl)aniline
• IUPAC Traditional name: 4-(1,3-oxazol-5-yl)aniline
• Synonyms: 4-(1,3-Oxazol-5-yl)aniline

Database IDs

• CAS Number: 1008-95-3
• MDL Number: MFCD00052192
• PubChem SID: 162045148
• PubChem CID: 517747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6521916
• LogD (pH = 7.4): 0.653422
• Log P: 0.65343773
• Molar Refractivity: 46.4815 cm^3
• Polarizability: 18.408878 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C; 148-150°C; 150 - 152°C
• Hydrophobicity(logP): 0.872

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%