4-{[3-(bromomethyl)phenyl]methoxy}benzonitrile

• ChemBase ID: 798785
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: c1(ccc(cc1)OCc1cc(ccc1)CBr)C#N
• Canonical SMILES: BrCc1cccc(c1)COc1ccc(cc1)C#N
• InChI: InChI=1S/C15H12BrNO/c16-9-13-2-1-3-14(8-13)11-18-15-6-4-12(10-17)5-7-15/h1-8H,9,11H2
• InChIKey: RTZYDLHECHFXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(bromomethyl)phenyl]methoxy}benzonitrile
• IUPAC Traditional name: 4-{[3-(bromomethyl)phenyl]methoxy}benzonitrile
• Synonyms: 4-(3-(bromomethyl)benzyloxy)benzonitrile

Database IDs

• CAS Number: 1211596-14-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1688814
• LogD (pH = 7.4): 4.1688814
• Log P: 4.1688814
• Molar Refractivity: 75.7058 cm^3
• Polarizability: 28.709091 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%