4-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-3-hydroxyphenyl benzoate

• ChemBase ID: 798698
• Molecular Formular: C19H12ClN3O3
• Molecular Mass: 365.76988
• Monoisotopic Mass: 365.05671894
• SMILES: c12nn(nc1cc(cc2)Cl)c1c(cc(cc1)OC(=O)c1ccccc1)O
• Canonical SMILES: Clc1ccc2c(c1)nn(n2)c1ccc(cc1O)OC(=O)c1ccccc1
• InChI: InChI=1S/C19H12ClN3O3/c20-13-6-8-15-16(10-13)22-23(21-15)17-9-7-14(11-18(17)24)26-19(25)12-4-2-1-3-5-12/h1-11,24H
• InChIKey: HWSDZRBDEVTBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-3-hydroxyphenyl benzoate
• IUPAC Traditional name: 4-(5-chloro-1,2,3-benzotriazol-2-yl)-3-hydroxyphenyl benzoate
• Synonyms: 2-(2'-hydroxy-4'-benzoyloxyphenyl)-5-chlorobenzotriazole

Database IDs

• CAS Number: 169198-72-5

CALCULATED PROPERTIES

• Acid pKa: 8.256336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0655413
• LogD (pH = 7.4): 5.009855
• Log P: 5.0663
• Molar Refractivity: 107.9624 cm^3
• Polarizability: 38.65335 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%