2-(4-chlorophenyl)-2-oxoethyl 2-azidobenzoate

• ChemBase ID: 81348
• Molecular Formular: C15H10ClN3O3
• Molecular Mass: 315.7112
• Monoisotopic Mass: 315.04106888
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClN3O3/c16-11-7-5-10(6-8-11)14(20)9-22-15(21)12-3-1-2-4-13(12)18-19-17/h1-8H,9H2
• InChIKey: PGHMDYSHBWLCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoethyl 2-azidobenzoate
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoethyl 2-azidobenzoate
• Synonyms: 2-(4-chlorophenyl)-2-oxoethyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD01570033
• PubChem SID: 162068467
• PubChem CID: 2777219

CALCULATED PROPERTIES

• Acid pKa: 4.44049
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1296496
• LogD (pH = 7.4): 4.1194563
• Log P: 4.2333593
• Molar Refractivity: 83.0774 cm^3
• Polarizability: 30.40508 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true