2-chloro-4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 270674
• Molecular Formular: C8H5ClN4O2
• Molecular Mass: 224.6039
• Monoisotopic Mass: 224.0101031
• SMILES: n1(nnnc1)c1cc(c(C(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)n1cnnn1
• InChI: InChI=1S/C8H5ClN4O2/c9-7-3-5(13-4-10-11-12-13)1-2-6(7)8(14)15/h1-4H,(H,14,15)
• InChIKey: CYYPBOXVGUOKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01873020
• PubChem SID: 164326584
• PubChem CID: 972294

CALCULATED PROPERTIES

• Acid pKa: 3.5223036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6979301
• LogD (pH = 7.4): -2.096308
• Log P: 1.2722977
• Molar Refractivity: 55.0539 cm^3
• Polarizability: 20.012524 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%