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

• ChemBase ID: 262775
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: c1(c(n2ncnc2)cc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)n1cncn1)C(=O)O
• InChI: InChI=1S/C9H6BrN3O2/c10-6-1-2-7(9(14)15)8(3-6)13-5-11-4-12-13/h1-5H,(H,14,15)
• InChIKey: WTEPQFGPVWZUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11651838
• PubChem SID: 164318685
• PubChem CID: 43364786

CALCULATED PROPERTIES

• Acid pKa: 3.3381155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36487818
• LogD (pH = 7.4): -1.6228596
• Log P: 1.5984471
• Molar Refractivity: 58.4728 cm^3
• Polarizability: 21.802551 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%