5-fluoro-2,1,3-benzothiadiazole

• ChemBase ID: 7952
• Molecular Formular: C6H3FN2S
• Molecular Mass: 154.1648232
• Monoisotopic Mass: 154.00009733
• SMILES: c1(ccc2c(c1)nsn2)F
• Canonical SMILES: Fc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H3FN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
• InChIKey: LNZHAYNBUMVVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-fluoro-2,1,3-benzothiadiazole
• Synonyms: 5-Fluorobenzo-[2,1,3]-thiadiazole; 5-Fluoro-[2,1,3]-benzothiadiazole; 5-fluoro-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 17821-75-9
• MDL Number: MFCD00173946
• PubChem SID: 160971259
• PubChem CID: 2737263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2595766
• LogD (pH = 7.4): 2.2595768
• Log P: 2.2595768
• Molar Refractivity: 36.7568 cm^3
• Polarizability: 14.481221 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/15mm

Safety Information

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

Product Information

• Purity: 95%; 97%