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

• ChemBase ID: 101093
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: n1nc2c(s1)ccc(c2)CBr
• Canonical SMILES: BrCc1ccc2c(c1)nns2
• InChI: InChI=1S/C7H5BrN2S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H,4H2
• InChIKey: NFVHCHHMBKMINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2,3-benzothiadiazole
• IUPAC Traditional name: 5-(bromomethyl)-1,2,3-benzothiadiazole
• Synonyms: 5-(bromomethyl)-1,2,3-benzothiadiazole

Database IDs

• CAS Number: 850375-03-0
• MDL Number: MFCD06411539
• PubChem SID: 162087482
• PubChem CID: 2795210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8161538
• LogD (pH = 7.4): 2.816154
• Log P: 2.816154
• Molar Refractivity: 49.0687 cm^3
• Polarizability: 19.337788 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%