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

• ChemBase ID: 113075
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(nn[nH]n1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-6(3-5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
• InChIKey: CBKWLHIPINYCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82544-82-9
• MDL Number: MFCD09263261
• PubChem SID: 162097687
• PubChem CID: 23541002

CALCULATED PROPERTIES

• Acid pKa: 7.382248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.002587
• LogD (pH = 7.4): 1.7106278
• Log P: 2.0080855
• Molar Refractivity: 65.4455 cm^3
• Polarizability: 20.115973 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: >97%; 95%