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

• ChemBase ID: 57151
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: C(=O)(/C=C/c1ccc(cc1)Cl)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6Cl2O/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H/b6-3+
• InChIKey: ZFOVCSTVYYYRSU-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95602-71-4
• MDL Number: MFCD00039313
• PubChem SID: 162061914
• PubChem CID: 11252649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2734606
• LogD (pH = 7.4): 3.2734606
• Log P: 3.2734606
• Molar Refractivity: 51.7232 cm^3
• Polarizability: 19.496492 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