4-bromo-2,1,3-benzothiadiazole

• ChemBase ID: 86719
• Molecular Formular: C6H3BrN2S
• Molecular Mass: 215.07042
• Monoisotopic Mass: 213.92003111
• SMILES: n1c2c(ns1)c(ccc2)Br
• Canonical SMILES: Brc1cccc2c1nsn2
• InChI: InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
• InChIKey: KYKBVPGDKGABHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-bromo-2,1,3-benzothiadiazole
• Synonyms: 4-Bromo-2,1,3-benzothiadiazole; 4-Bromo-benzo[1,2,5]thiadiazole

Database IDs

• CAS Number: 22034-13-5
• MDL Number: MFCD00614355
• PubChem SID: 162073835
• PubChem CID: 736492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8856275
• LogD (pH = 7.4): 2.8856275
• Log P: 2.8856275
• Molar Refractivity: 44.1632 cm^3
• Polarizability: 17.635088 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81°C
• Partition Coefficient: 2.553
• Hydrophobicity(logP): 3.073

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%