2-(3-chlorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 242975
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: n1(nc(c(n1)C)C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(c(n1)C)C(=O)O
• InChI: InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
• InChIKey: QCHCGRZRBHMDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 2-(3-chlorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 1627-90-3
• MDL Number: MFCD06373473
• PubChem SID: 164298885
• PubChem CID: 2535075

CALCULATED PROPERTIES

• Acid pKa: 2.7953315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85564375
• LogD (pH = 7.4): -1.8255365
• Log P: 1.8066
• Molar Refractivity: 69.9481 cm^3
• Polarizability: 22.550507 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%