(2E)-3-(4-ethoxyphenyl)prop-2-enoyl chloride

• ChemBase ID: 57169
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: CCOc1ccc(/C=C/C(=O)Cl)cc1
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)Cl
• InChI: InChI=1S/C11H11ClO2/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3/b8-5+
• InChIKey: KNFAZBCJDBLHQN-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-ethoxyphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-ethoxyphenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-Ethoxyphenyl)acryloyl chloride

Database IDs

• MDL Number: MFCD11108003
• PubChem SID: 162061932
• PubChem CID: 12601823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8685527
• LogD (pH = 7.4): 2.8685527
• Log P: 2.8685527
• Molar Refractivity: 58.1302 cm^3
• Polarizability: 21.970276 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false