4-(1H-1,2,4-triazol-1-yl)phenol

• ChemBase ID: 83312
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1cncn1c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
• InChIKey: ZOPIBCDDKMAEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-yl)phenol
• IUPAC Traditional name: 4-(1,2,4-triazol-1-yl)phenol
• Synonyms: 4-(1H-1,2,4-Triazol-1-yl)phenol; 1-(4-Hydroxyphenyl)-1,2,4-triazole; 4-(1,2,4-Triazol-1-yl)phenol; 4-(1,2,4-三唑-1-基)苯酚

Database IDs

• CAS Number: 68337-15-5
• EC Number: 269-845-2
• MDL Number: MFCD00003096
• Beilstein Number: 608492
• PubChem SID: 162070431
• PubChem CID: 110064

CALCULATED PROPERTIES

• Acid pKa: 10.635018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0688783
• LogD (pH = 7.4): 1.0687268
• Log P: 1.0689794
• Molar Refractivity: 45.5747 cm^3
• Polarizability: 17.120497 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C; 252-257°C
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%