5-chloro-2,1,3-benzothiadiazole

• ChemBase ID: 56060
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: c1c2c(ccc1Cl)nsn2
• Canonical SMILES: Clc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H3ClN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
• InChIKey: VRNJWKISMWDTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-chloro-2,1,3-benzothiadiazole
• Synonyms: 5-Chlorobenzo-2,1,3-thiadiazole; 5-Chloro-2,1,3-benzothiadiazole; 5-氯苯并-2,1,3-噻二唑

Database IDs

• CAS Number: 2207-32-1
• MDL Number: MFCD00174269
• PubChem SID: 162060823
• PubChem CID: 284123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7209194
• LogD (pH = 7.4): 2.7209196
• Log P: 2.7209196
• Molar Refractivity: 41.3452 cm^3
• Polarizability: 16.673191 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%