4-(cyanomethoxy)-3-methoxyphenyl acetate

• ChemBase ID: 159016
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1c(ccc(c1OC)OCC#N)OC(=O)C
• Canonical SMILES: N#CCOc1ccc(cc1OC)OC(=O)C
• InChI: InChI=1S/C11H11NO4/c1-8(13)16-9-3-4-10(15-6-5-12)11(7-9)14-2/h3-4,7H,6H2,1-2H3
• InChIKey: QWBMWQDSJOKPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethoxy)-3-methoxyphenyl acetate
• IUPAC Traditional name: 4-(cyanomethoxy)-3-methoxyphenyl acetate
• Synonyms: [4-(Acetyloxy)-2-methoxyphenoxy]acetonitrile; 2-(4-Acetoxy-2-methoxyphenoxy)-acetonitrile

Database IDs

• CAS Number: 887352-07-0
• PubChem SID: 162253151
• PubChem CID: 4153959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80109644
• LogD (pH = 7.4): 0.80109644
• Log P: 0.80109644
• Molar Refractivity: 55.1807 cm^3
• Polarizability: 21.536394 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Needles
• Melting Point: 69-71°C

Product Information

• Purity: 98%