5-chloro-6-methyl-2,1,3-benzoselenadiazole

• ChemBase ID: 164311
• Molecular Formular: C7H5ClN2Se
• Molecular Mass: 231.541
• Monoisotopic Mass: 231.93064685
• SMILES: c12c(cc(c(c1)C)Cl)n[se]n2
• Canonical SMILES: Clc1cc2n[se]nc2cc1C
• InChI: InChI=1S/C7H5ClN2Se/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3
• InChIKey: JRSWORGMKXRMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methyl-2,1,3-benzoselenadiazole
• IUPAC Traditional name: 5-chloro-6-methyl-2,1,3-benzoselenadiazole
• Synonyms: 5-Chloro-6-methyl-2,1,3-benzoselenodiazole

Database IDs

• CAS Number: 2255-94-9
• PubChem SID: 162258446
• PubChem CID: 14955562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8708997
• LogD (pH = 7.4): 2.8709
• Log P: 2.8709
• Molar Refractivity: 53.7455 cm^3
• Polarizability: 15.468687 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid