2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid

• ChemBase ID: 35217
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: n1(nc2c(n1)cccc2)c1c(OCC(=O)O)ccc(c1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1n1nc2c(n1)cccc2)C
• InChI: InChI=1S/C15H13N3O3/c1-10-6-7-14(21-9-15(19)20)13(8-10)18-16-11-4-2-3-5-12(11)17-18/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: GXUSNSHJHHHTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-4-methylphenoxyacetic acid
• Synonyms: [2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenoxy]-acetic acid; [2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]acetic acid

Database IDs

• MDL Number: MFCD02625599
• PubChem SID: 160998524
• PubChem CID: 675533

CALCULATED PROPERTIES

• Acid pKa: 3.6638594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92341965
• LogD (pH = 7.4): -0.6470541
• Log P: 2.7597
• Molar Refractivity: 86.9628 cm^3
• Polarizability: 30.665503 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false