2-[5-(benzyloxy)-2-nitrophenyl]acetonitrile

• ChemBase ID: 802778
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: C(C#N)c1c(ccc(c1)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: N#CCc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H12N2O3/c16-9-8-13-10-14(6-7-15(13)17(18)19)20-11-12-4-2-1-3-5-12/h1-7,10H,8,11H2
• InChIKey: JCTUYIRMAKCNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-2-nitrophenyl]acetonitrile
• IUPAC Traditional name: 2-[5-(benzyloxy)-2-nitrophenyl]acetonitrile
• Synonyms: (5-(BENZYLOXY)-2-NITROPHENYL)ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 10.569039
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1757252
• LogD (pH = 7.4): 3.175435
• Log P: 3.175729
• Molar Refractivity: 73.7412 cm^3
• Polarizability: 27.820305 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%