5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole

• ChemBase ID: 41658
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: n1c(cc(o1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1onc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: NSPBTJFAUPZOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole
• Synonyms: 5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole

Database IDs

• CAS Number: 5301-02-0
• MDL Number: MFCD01935947
• PubChem SID: 162046421
• PubChem CID: 2764056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4821544
• LogD (pH = 7.4): 3.4821548
• Log P: 3.4821548
• Molar Refractivity: 56.8134 cm^3
• Polarizability: 22.792974 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%