2-[5-(bromomethyl)-2-ethoxyphenyl]-2H-1,2,3-benzotriazole

• ChemBase ID: 35237
• Molecular Formular: C15H14BrN3O
• Molecular Mass: 332.19516
• Monoisotopic Mass: 331.03202408
• SMILES: n1(nc2c(n1)cccc2)c1c(ccc(c1)CBr)OCC
• Canonical SMILES: CCOc1ccc(cc1n1nc2c(n1)cccc2)CBr
• InChI: InChI=1S/C15H14BrN3O/c1-2-20-15-8-7-11(10-16)9-14(15)19-17-12-5-3-4-6-13(12)18-19/h3-9H,2,10H2,1H3
• InChIKey: KHBMLZOQYQBPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(bromomethyl)-2-ethoxyphenyl]-2H-1,2,3-benzotriazole
• IUPAC Traditional name: 2-[5-(bromomethyl)-2-ethoxyphenyl]-1,2,3-benzotriazole
• Synonyms: 2-[5-(Bromomethyl)-2-ethoxyphenyl]-2H-1,2,3-benzotriazole

Database IDs

• MDL Number: MFCD12027258
• PubChem SID: 160998544
• PubChem CID: 25219632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7678998
• LogD (pH = 7.4): 3.7679
• Log P: 3.7679
• Molar Refractivity: 93.436 cm^3
• Polarizability: 32.804367 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false