5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 815643
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)n1ncnc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)n1cncn1
• InChI: InChI=1S/C9H6ClN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-5-11-4-12-13/h1-5H,(H,14,15)
• InChIKey: OZGSJCVAEWACOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid

Database IDs

• CAS Number: 629655-19-2

CALCULATED PROPERTIES

• Acid pKa: 3.1767263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68951154
• LogD (pH = 7.4): -1.8195667
• Log P: 1.3709307
• Molar Refractivity: 55.6548 cm^3
• Polarizability: 20.792414 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%