1-[2-(2-chloro-4-formylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 239214
• Molecular Formular: C12H10ClN3O4
• Molecular Mass: 295.6785
• Monoisotopic Mass: 295.0359835
• SMILES: c1(nnn(c1)CCOc1c(cc(C=O)cc1)Cl)C(=O)O
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCCn1nnc(c1)C(=O)O
• InChI: InChI=1S/C12H10ClN3O4/c13-9-5-8(7-17)1-2-11(9)20-4-3-16-6-10(12(18)19)14-15-16/h1-2,5-7H,3-4H2,(H,18,19)
• InChIKey: NRTZROABHGJTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloro-4-formylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-chloro-4-formylphenoxy)ethyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[2-(2-chloro-4-formylphenoxy)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22378693
• PubChem SID: 164295124
• PubChem CID: 61682729

CALCULATED PROPERTIES

• Acid pKa: 3.024359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41625604
• LogD (pH = 7.4): -1.4473943
• Log P: 2.0242598
• Molar Refractivity: 82.1436 cm^3
• Polarizability: 26.459682 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%