5-(bromomethyl)-3-phenyl-1,2-oxazole

• ChemBase ID: 76048
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1c(c2ccccc2)cc(o1)CBr
• Canonical SMILES: BrCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H8BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: ANRMBFFXQKJEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-phenyl-1,2-oxazole
• Synonyms: 5-(bromomethyl)-3-phenylisoxazole; 5-(bromomethyl)-3-phenyl-1,2-oxazole; 5-(Bromomethyl)-3-phenylisoxazole 97%

Database IDs

• CAS Number: 2039-50-1
• MDL Number: MFCD00159724
• PubChem SID: 162040966
• PubChem CID: 2748796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.063605
• LogD (pH = 7.4): 3.0636053
• Log P: 3.0636053
• Molar Refractivity: 54.9921 cm^3
• Polarizability: 21.723074 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82.5-85°C
• Hydrophobicity(logP): 3.001

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%