5-chloro-6-fluoro-2,1,3-benzothiadiazole

• ChemBase ID: 7664
• Molecular Formular: C6H2ClFN2S
• Molecular Mass: 188.6098832
• Monoisotopic Mass: 187.96112497
• SMILES: c1(c(cc2c(c1)nsn2)F)Cl
• Canonical SMILES: Clc1cc2nsnc2cc1F
• InChI: InChI=1S/C6H2ClFN2S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H
• InChIKey: MXKOABONVNDVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-chloro-6-fluoro-2,1,3-benzothiadiazole
• Synonyms: 5-Chloro-6-fluorobenzo-[2,1,3]-thiadiazole; 5-Chloro-6-fluoro-2,1,3-benzothiadiazole 97%

Database IDs

• CAS Number: 175204-22-5
• MDL Number: MFCD00174285
• PubChem SID: 160970971
• PubChem CID: 2736542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8636212
• LogD (pH = 7.4): 2.8636215
• Log P: 2.8636215
• Molar Refractivity: 41.5616 cm^3
• Polarizability: 16.456106 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false