4-(bromomethyl)-2,1,3-benzoxadiazole

• ChemBase ID: 101094
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c12c(non1)cccc2CBr
• Canonical SMILES: BrCc1cccc2c1non2
• InChI: InChI=1S/C7H5BrN2O/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
• InChIKey: OFUZQEBZOGPUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-(bromomethyl)-2,1,3-benzoxadiazole
• Synonyms: 4-(bromomethyl)-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 32863-30-2
• MDL Number: MFCD00515010
• PubChem SID: 162087871
• PubChem CID: 2795214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.096006
• LogD (pH = 7.4): 2.096006
• Log P: 2.096006
• Molar Refractivity: 44.9852 cm^3
• Polarizability: 17.55342 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%