1-(3-bromophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266297
• Molecular Formular: C10H5BrF3N3O2
• Molecular Mass: 336.0648096
• Monoisotopic Mass: 334.95172308
• SMILES: c1(c(nnn1c1cc(Br)ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: Brc1cccc(c1)n1nnc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H5BrF3N3O2/c11-5-2-1-3-6(4-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
• InChIKey: PQOKYLFKYFWJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209642
• PubChem SID: 164322207
• PubChem CID: 47002658

CALCULATED PROPERTIES

• Acid pKa: 2.8869283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7237527
• LogD (pH = 7.4): -0.19835176
• Log P: 3.288224
• Molar Refractivity: 63.1349 cm^3
• Polarizability: 23.37062 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%