3-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 12716
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1(cccc(c1)n1cnnn1)O
• Canonical SMILES: Oc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C7H6N4O/c12-7-3-1-2-6(4-7)11-5-8-9-10-11/h1-5,12H
• InChIKey: GXPLZNJTPPNNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 3-(1H-tetrazol-1-yl)phenol; 3-Tetrazol-1-yl-phenol

Database IDs

• CAS Number: 125620-16-8
• MDL Number: MFCD01860802
• PubChem SID: 160976023
• PubChem CID: 856192

CALCULATED PROPERTIES

• Acid pKa: 9.895772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7070874
• LogD (pH = 7.4): 0.7057284
• Log P: 0.70710486
• Molar Refractivity: 44.9738 cm^3
• Polarizability: 16.277729 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Partition Coefficient: 0.042
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%