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

• ChemBase ID: 252328
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: n1c(cc(o1)CBr)c1ccc(cc1)Cl
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7BrClNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: YGCXXYLQISERCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5300-92-5
• MDL Number: MFCD06738491
• PubChem SID: 164308238
• PubChem CID: 21369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6676497
• LogD (pH = 7.4): 3.66765
• Log P: 3.66765
• Molar Refractivity: 59.7969 cm^3
• Polarizability: 23.668575 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.745

Product Information

• Purity: 95%; 98%