1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride

• ChemBase ID: 44057
• Molecular Formular: C11H9BrClN3O
• Molecular Mass: 314.56566
• Monoisotopic Mass: 312.9617516
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrClN3O/c1-7-10(11(13)17)14-15-16(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
• InChIKey: WJTPCRNWEURSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carbonyl chloride
• Synonyms: 1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride

Database IDs

• CAS Number: 952182-50-2
• MDL Number: MFCD07780135
• PubChem SID: 162048820
• PubChem CID: 24213866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2897797
• LogD (pH = 7.4): 3.28978
• Log P: 3.28978
• Molar Refractivity: 81.4462 cm^3
• Polarizability: 26.101587 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 (dec) °C; 132°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%