2-(2-chloroacetyl)-4,5-dimethoxybenzonitrile

• ChemBase ID: 59013
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(c(cc(c(c1)C#N)C(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)c1cc(OC)c(cc1C#N)OC
• InChI: InChI=1S/C11H10ClNO3/c1-15-10-3-7(6-13)8(9(14)5-12)4-11(10)16-2/h3-4H,5H2,1-2H3
• InChIKey: KGEWFPQYUZNYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetyl)-4,5-dimethoxybenzonitrile
• IUPAC Traditional name: 2-(2-chloroacetyl)-4,5-dimethoxybenzonitrile
• Synonyms: 2-(Chloroacetyl)-4,5-dimethoxybenzonitrile

Database IDs

• MDL Number: MFCD16618494
• PubChem SID: 162063776
• PubChem CID: 51342126

CALCULATED PROPERTIES

• Acid pKa: 14.783105
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6089908
• LogD (pH = 7.4): 1.6089908
• Log P: 1.6089908
• Molar Refractivity: 59.862 cm^3
• Polarizability: 22.826399 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false