1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 92909
• Molecular Formular: C11H10BrN3O2
• Molecular Mass: 296.12
• Monoisotopic Mass: 294.99563858
• SMILES: n1(Cc2ccc(cc2)Br)nnc(c1C)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: FJFFHBYCFJNIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid; 1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 845885-94-1
• MDL Number: MFCD06659088
• PubChem SID: 162079607
• PubChem CID: 2794828

CALCULATED PROPERTIES

• Acid pKa: 2.854853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1627233
• LogD (pH = 7.4): -0.7331263
• Log P: 2.7564504
• Molar Refractivity: 77.5877 cm^3
• Polarizability: 24.673925 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191.6-192.6°C

Safety Information

• Storage Warning: Irritant/Flammable

Product Information

• Purity: 97%