5-chloro-2,1,3-benzoselenadiazole

• ChemBase ID: 164133
• Molecular Formular: C6H3ClN2Se
• Molecular Mass: 217.51442
• Monoisotopic Mass: 217.91499679
• SMILES: c1c2c(ccc1Cl)n[se]n2
• Canonical SMILES: Clc1ccc2c(c1)n[se]n2
• InChI: InChI=1S/C6H3ClN2Se/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
• InChIKey: CTMDEMMDWLZMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,1,3-benzoselenadiazole
• IUPAC Traditional name: 5-chloro-2,1,3-benzoselenadiazole
• Synonyms: 5-Chloro-2,1,3-benzoselenadiazole-2-SeIV; 5-Chloro- 2,1,3-benzoselena(SeIV)diazole; NSC 49767; 6-Chloro-2,1,3-benzoselenadiazole

Database IDs

• CAS Number: 6343-86-8
• PubChem SID: 162258268
• PubChem CID: 413575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4036999
• LogD (pH = 7.4): 2.4037
• Log P: 2.4037
• Molar Refractivity: 48.7043 cm^3
• Polarizability: 13.787446 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Orange Solid
• Melting Point: 117-119°C

Safety Information

• Storage Condition: -20°C Freezer