2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile

• ChemBase ID: 249127
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cc(cc(c1)OC)OC)C(C#N)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(C#N)O
• InChI: InChI=1S/C10H11NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,1-2H3
• InChIKey: ZWGBEAKJEFVQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
• Synonyms: 2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile

Database IDs

• MDL Number: MFCD12169290
• PubChem SID: 164305037
• PubChem CID: 43436574

CALCULATED PROPERTIES

• Acid pKa: 11.660882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6384417
• LogD (pH = 7.4): 0.6384182
• Log P: 0.638442
• Molar Refractivity: 50.6095 cm^3
• Polarizability: 19.526855 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%