(2E)-3-(2-fluorophenyl)prop-2-enoyl chloride

• ChemBase ID: 57167
• Molecular Formular: C9H6ClFO
• Molecular Mass: 184.5947432
• Monoisotopic Mass: 184.00912071
• SMILES: c1(ccccc1/C=C/C(=O)Cl)F
• Canonical SMILES: ClC(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C9H6ClFO/c10-9(12)6-5-7-3-1-2-4-8(7)11/h1-6H/b6-5+
• InChIKey: JTDODVLEWOIHOB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-fluorophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(2-fluorophenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(2-Fluorophenyl)acryloyl chloride

Database IDs

• MDL Number: MFCD03421465
• PubChem SID: 162061930
• PubChem CID: 5706469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8121178
• LogD (pH = 7.4): 2.8121178
• Log P: 2.8121178
• Molar Refractivity: 47.1348 cm^3
• Polarizability: 17.317371 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false