4-(bromomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole

• ChemBase ID: 80655
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(c2ccccc2)nc(CBr)c(n1)C
• Canonical SMILES: BrCc1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H10BrN3/c1-8-10(7-11)13-14(12-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: UXRCTMMLJAMVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole
• IUPAC Traditional name: 4-(bromomethyl)-5-methyl-2-phenyl-1,2,3-triazole
• Synonyms: 4-(Bromomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole

Database IDs

• CAS Number: 13322-02-6
• MDL Number: MFCD02681925
• PubChem SID: 162067775
• PubChem CID: 338710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1985993
• LogD (pH = 7.4): 2.1986
• Log P: 2.1986
• Molar Refractivity: 70.5873 cm^3
• Polarizability: 22.7689 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

• Storage Warning: Corrosive/Store under inert gas

Product Information

• Purity: 97%