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

• ChemBase ID: 57162
• Molecular Formular: C9H5Cl3O
• Molecular Mass: 235.4944
• Monoisotopic Mass: 233.94059782
• SMILES: C(=O)(/C=C/c1cc(c(cc1)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H5Cl3O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H/b4-2+
• InChIKey: SQOOOIAYRCYPSW-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39156-98-4
• MDL Number: MFCD09752198
• PubChem SID: 162061925
• PubChem CID: 11031851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8775053
• LogD (pH = 7.4): 3.8775053
• Log P: 3.8775053
• Molar Refractivity: 56.528 cm^3
• Polarizability: 21.455793 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