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

• ChemBase ID: 87713
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: o1nc2ccc(cc2n1)CBr
• Canonical SMILES: BrCc1ccc2c(c1)non2
• InChI: InChI=1S/C7H5BrN2O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
• InChIKey: BUJFLTNYWUEROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-(bromomethyl)-2,1,3-benzoxadiazole
• Synonyms: 5-(bromomethyl)-2,1,3-benzoxadiazole; 5-Bromomethyl-2,1,3-benzoxadiazole; 5-(Bromomethyl)benzofurazan 97%; 5-(Bromomethyl)benzo[c][1,2,5]oxadiazole

Database IDs

• CAS Number: 32863-31-3
• MDL Number: MFCD00174369
• PubChem SID: 162074753
• PubChem CID: 2735587

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: 17.552504 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%