3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl chloride

• ChemBase ID: 79335
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)/C=C/C(=O)Cl
• InChI: InChI=1S/C11H10Cl2O3/c1-15-8-5-3-7(4-6-9(12)14)10(13)11(8)16-2/h3-6H,1-2H3
• InChIKey: LUJOUFWJHFXYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl chloride
• Synonyms: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl chloride

Database IDs

• CAS Number: 175136-00-2
• MDL Number: MFCD00084949
• PubChem SID: 162044098
• PubChem CID: 5708529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.958118
• LogD (pH = 7.4): 2.958118
• Log P: 2.958118
• Molar Refractivity: 64.6496 cm^3
• Polarizability: 24.624357 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true