2-(4-bromophenyl)-5-chloro-1,3-benzoxazole

• ChemBase ID: 311584
• Molecular Formular: C13H7BrClNO
• Molecular Mass: 308.55778
• Monoisotopic Mass: 306.93995353
• SMILES: n1c(oc2c1cc(cc2)Cl)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C13H7BrClNO/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H
• InChIKey: CPHRDAGIDJZPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5-chloro-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-bromophenyl)-5-chloro-1,3-benzoxazole
• Synonyms: 2-(4-bromophenyl)-5-chloro-1,3-benzoxazole

Database IDs

• CAS Number: 122351-86-4
• MDL Number: MFCD01974201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.717432
• LogD (pH = 7.4): 4.717433
• Log P: 4.717433
• Molar Refractivity: 80.2523 cm^3
• Polarizability: 28.673561 Å^3
• Polar Surface Area: 26.03 Å^2