6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole

• ChemBase ID: 84002
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: s1nc2c(n1)cc(c(c2C)C)Br
• Canonical SMILES: Brc1cc2nsnc2c(c1C)C
• InChI: InChI=1S/C8H7BrN2S/c1-4-5(2)8-7(3-6(4)9)10-12-11-8/h3H,1-2H3
• InChIKey: GSQBGCGYACPACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole
• IUPAC Traditional name: 6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole
• Synonyms: 6-Bromo-4,5-dimethyl-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 175204-24-7
• MDL Number: MFCD00126470
• PubChem SID: 162071118
• PubChem CID: 2781260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9124696
• LogD (pH = 7.4): 3.9124703
• Log P: 3.9124703
• Molar Refractivity: 54.2456 cm^3
• Polarizability: 21.106087 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%