2-(2H-1,2,3-benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol

• ChemBase ID: 137933
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1ccc2c(c1)nn(n2)c1cc(ccc1O)CCO
• Canonical SMILES: OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O
• InChI: InChI=1S/C14H13N3O2/c18-8-7-10-5-6-14(19)13(9-10)17-15-11-3-1-2-4-12(11)16-17/h1-6,9,18-19H,7-8H2
• InChIKey: CHKKZILXOJVMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol
• Synonyms: 3-(2H-Benzotriazol-2-yl)-4-hydroxyphenethyl alcohol; 3-(2H-苯并三唑-2-基)-4-羟基苯乙醇

Database IDs

• CAS Number: 96549-95-0
• MDL Number: MFCD00274614
• PubChem SID: 162232193
• PubChem CID: 688251

CALCULATED PROPERTIES

• Acid pKa: 9.513161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1353579
• LogD (pH = 7.4): 2.1320748
• Log P: 2.1354
• Molar Refractivity: 82.9256 cm^3
• Polarizability: 28.871027 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H13N3O2