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

• ChemBase ID: 80556
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: s1nc2c(n1)cccc2CBr
• Canonical SMILES: BrCc1cccc2c1nsn2
• InChI: InChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
• InChIKey: QKHNCECWIKLSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16405-99-5
• MDL Number: MFCD00457946
• PubChem SID: 162067676
• PubChem CID: 2776286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8896122
• LogD (pH = 7.4): 2.8896122
• Log P: 2.8896122
• Molar Refractivity: 49.3908 cm^3
• Polarizability: 19.345547 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%