(2E)-3-(furan-2-yl)prop-2-enoyl chloride

• ChemBase ID: 57147
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: c1(/C=C/C(=O)Cl)ccco1
• Canonical SMILES: ClC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C7H5ClO2/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+
• InChIKey: IMRILMSKMWAKCC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(furan-2-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(2-Furyl)acryloyl chloride

Database IDs

• CAS Number: 63485-67-6
• MDL Number: MFCD00673695
• PubChem SID: 162061910
• PubChem CID: 10920765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7296625
• LogD (pH = 7.4): 1.7296625
• Log P: 1.7296625
• Molar Refractivity: 39.3093 cm^3
• Polarizability: 14.537074 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false