2-bromo-1,3-benzoxazole

• ChemBase ID: 271765
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: n1c(oc2c1cccc2)Br
• Canonical SMILES: Brc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H4BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: ZMSUVHHASUJZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-benzoxazole
• IUPAC Traditional name: 2-bromo-1,3-benzoxazole
• Synonyms: 2-bromo-1,3-benzoxazole

Database IDs

• MDL Number: MFCD12780021
• PubChem SID: 164327675
• PubChem CID: 14387159

CALCULATED PROPERTIES

• Polarizability: 16.737324 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3839326
• LogD (pH = 7.4): 2.3839326
• Log P: 2.3839326
• Molar Refractivity: 40.3479 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%