(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanol

• ChemBase ID: 268625
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1(c(nnn1)CO)c1ccccc1
• Canonical SMILES: OCc1nnnn1c1ccccc1
• InChI: InChI=1S/C8H8N4O/c13-6-8-9-10-11-12(8)7-4-2-1-3-5-7/h1-5,13H,6H2
• InChIKey: ACKJYBUCEWZWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanol
• IUPAC Traditional name: (1-phenyl-1,2,3,4-tetrazol-5-yl)methanol
• Synonyms: (1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanol

Database IDs

• MDL Number: MFCD12137934
• PubChem SID: 164324535
• PubChem CID: 13789294

CALCULATED PROPERTIES

• Acid pKa: 13.518985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31648684
• LogD (pH = 7.4): 0.3164865
• Log P: 0.31648684
• Molar Refractivity: 49.1358 cm^3
• Polarizability: 18.124182 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%