4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenol

• ChemBase ID: 308655
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c(nnn1C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C8H8N4O/c1-12-10-8(9-11-12)6-2-4-7(13)5-3-6/h2-5,13H,1H3
• InChIKey: DHVYVFDSGOTDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81015-02-3
• MDL Number: MFCD11505313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9085892
• LogD (pH = 7.4): 1.8959728
• Log P: 1.9087524
• Molar Refractivity: 70.6171 cm^3
• Polarizability: 18.031809 Å^3
• Polar Surface Area: 63.83 Å^2