(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl chloride

• ChemBase ID: 57156
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: C(=O)(/C=C/c1ccc(cc1)C(C)C)Cl
• Canonical SMILES: CC(c1ccc(cc1)/C=C/C(=O)Cl)C
• InChI: InChI=1S/C12H13ClO/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3/b8-5+
• InChIKey: PNFPYYUXIKTZMV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-isopropylphenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-Isopropylphenyl)acryloyl chloride

Database IDs

• MDL Number: MFCD11107996
• PubChem SID: 162061919
• PubChem CID: 22736719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9144251
• LogD (pH = 7.4): 3.9144251
• Log P: 3.9144251
• Molar Refractivity: 61.1092 cm^3
• Polarizability: 23.05239 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false