2-(bromomethyl)-1,3-benzoxazole

• ChemBase ID: 287816
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: BrCc1nc2ccccc2o1
• Canonical SMILES: BrCc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H6BrNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
• InChIKey: VVKQNCHUKOHTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(bromomethyl)-1,3-benzoxazole
• Synonyms: 2-(Bromomethyl)benzo[d]oxazole

Database IDs

• CAS Number: 73101-74-3
• MDL Number: MFCD11856915
• PubChem SID: 180673347
• PubChem CID: 12745944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1657686
• LogD (pH = 7.4): 2.165769
• Log P: 2.165769
• Molar Refractivity: 44.9005 cm^3
• Polarizability: 18.336617 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%