[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 37963
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(cc(o1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1onc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-5H,6,12H2
• InChIKey: TWDAWKIAUQCSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: 1-[3-(4-chlorophenyl)-5-isoxazolyl]methanamine; [3-(4-Chlorophenyl)-5-isoxazolyl]methanamine

Database IDs

• CAS Number: 66046-42-2
• MDL Number: MFCD01935956
• PubChem SID: 161001270
• PubChem CID: 2764163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14042576
• LogD (pH = 7.4): 1.5311768
• Log P: 2.0206811
• Molar Refractivity: 55.4199 cm^3
• Polarizability: 22.488365 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%