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

• ChemBase ID: 53001
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1(ccc(cc1)n1nnnc1)O
• Canonical SMILES: Oc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C7H6N4O/c12-7-3-1-6(2-4-7)11-5-8-9-10-11/h1-5,12H
• InChIKey: AXJKWXIVFCNRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64001-11-2
• MDL Number: MFCD03490124
• PubChem SID: 162057764
• PubChem CID: 542910

CALCULATED PROPERTIES

• Acid pKa: 10.454428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7071
• LogD (pH = 7.4): 0.7067239
• Log P: 0.70710486
• Molar Refractivity: 44.9738 cm^3
• Polarizability: 16.274054 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 0.0050
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%