5-bromo-2-chloro-1,3-benzoxazole

• ChemBase ID: 288115
• Molecular Formular: C7H3BrClNO
• Molecular Mass: 232.46182
• Monoisotopic Mass: 230.9086534
• SMILES: Clc1nc2cc(Br)ccc2o1
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)Cl
• InChI: InChI=1S/C7H3BrClNO/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
• InChIKey: YAAOMYRRXGGRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-chloro-1,3-benzoxazole
• Synonyms: 5-Bromo-2-chlorobenzo[d]oxazole

Database IDs

• CAS Number: 1030377-54-8
• MDL Number: MFCD11111724
• PubChem SID: 180673646
• PubChem CID: 56687000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0026324
• LogD (pH = 7.4): 3.0026324
• Log P: 3.0026324
• Molar Refractivity: 45.3718 cm^3
• Polarizability: 18.723478 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%