1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 247330
• Molecular Formular: C9H5ClFN3O2
• Molecular Mass: 241.6063032
• Monoisotopic Mass: 241.00543232
• SMILES: n1(nnc(c1)C(=O)O)c1c(c(Cl)ccc1)F
• Canonical SMILES: OC(=O)c1nnn(c1)c1cccc(c1F)Cl
• InChI: InChI=1S/C9H5ClFN3O2/c10-5-2-1-3-7(8(5)11)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16)
• InChIKey: MWMTVCVBEKDLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11192456
• PubChem SID: 164303240
• PubChem CID: 28969337

CALCULATED PROPERTIES

• Acid pKa: 3.0161462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020425472
• LogD (pH = 7.4): -1.0042894
• Log P: 2.4683683
• Molar Refractivity: 54.6821 cm^3
• Polarizability: 20.639112 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%