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

• ChemBase ID: 56821
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(/C=C/C(=O)Cl)ccc1OC
• InChI: InChI=1S/C11H11ClO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/b6-4+
• InChIKey: HGDZRSNJGRIAKS-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39856-08-1
• MDL Number: MFCD03840777
• PubChem SID: 162061584
• PubChem CID: 11806394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3540733
• LogD (pH = 7.4): 2.3540733
• Log P: 2.3540733
• Molar Refractivity: 59.8448 cm^3
• Polarizability: 22.67284 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false