1-[2-(2,6-dichlorophenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide

• ChemBase ID: 81052
• Molecular Formular: C13H7Cl2N3O2
• Molecular Mass: 308.11958
• Monoisotopic Mass: 306.99153184
• SMILES: O(c1c(cccc1Cl)Cl)C(=O)c1ccccc1N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H7Cl2N3O2/c14-9-5-3-6-10(15)12(9)20-13(19)8-4-1-2-7-11(8)17-18-16/h1-7H
• InChIKey: SUILBKUZHJRXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,6-dichlorophenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-[2-(2,6-dichlorophenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide
• Synonyms: 2,6-dichlorophenyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD00211396
• PubChem SID: 162068171
• PubChem CID: 2776890

CALCULATED PROPERTIES

• Acid pKa: 4.1974454
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7653565
• LogD (pH = 7.4): 6.7856584
• Log P: 5.1909256
• Molar Refractivity: 97.8308 cm^3
• Polarizability: 28.59441 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false