1-(4-chlorophenyl)-1H-1,2,3,4-tetrazol-5-ol

• ChemBase ID: 257330
• Molecular Formular: C7H5ClN4O
• Molecular Mass: 196.5938
• Monoisotopic Mass: 196.01518848
• SMILES: n1(c(nnn1)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nnnc1O
• InChI: InChI=1S/C7H5ClN4O/c8-5-1-3-6(4-2-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
• InChIKey: CNEPERIPZPLFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-1,2,3,4-tetrazol-5-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-1,2,3,4-tetrazol-5-ol
• Synonyms: 1-(4-chlorophenyl)-1H-tetrazol-5-ol

Database IDs

• MDL Number: MFCD06200226
• PubChem SID: 164313240
• PubChem CID: 820795

CALCULATED PROPERTIES

• Acid pKa: 3.67604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7087343
• LogD (pH = 7.4): 0.57105005
• Log P: 1.9953995
• Molar Refractivity: 49.2519 cm^3
• Polarizability: 18.197496 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%