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

• ChemBase ID: 117517
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1(nnnc1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1n1cnnn1
• InChI: InChI=1S/C7H6N4O/c12-7-4-2-1-3-6(7)11-5-8-9-10-11/h1-5,12H
• InChIKey: PTYXETGSZJKFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653171
• PubChem SID: 162091137
• PubChem CID: 15496731

CALCULATED PROPERTIES

• Acid pKa: 9.484155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70706004
• LogD (pH = 7.4): 0.70356405
• Log P: 0.70710486
• Molar Refractivity: 44.9738 cm^3
• Polarizability: 16.281082 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0030

Product Information

• Purity: 95+%