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

• ChemBase ID: 143933
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1cc(ccc1n1ncnn1)O
• Canonical SMILES: Oc1ccc(cc1)n1nncn1
• InChI: InChI=1S/C7H6N4O/c12-7-3-1-6(2-4-7)11-9-5-8-10-11/h1-5,12H
• InChIKey: XWEZECGCHUPQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64001-12-3
• MDL Number: MFCD08691996
• PubChem SID: 162238150
• PubChem CID: 15760399

CALCULATED PROPERTIES

• Acid pKa: 10.259893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7747925
• LogD (pH = 7.4): 0.77420235
• Log P: 0.7748
• Molar Refractivity: 54.9836 cm^3
• Polarizability: 16.261257 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H6N4O

DETAILS

Sigma Aldrich - CBR00011

Other Notes
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