2-methyl-3-phenylprop-2-enoyl chloride

• ChemBase ID: 79304
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: O=C(/C(=C/c1ccccc1)/C)Cl
• Canonical SMILES: C/C(=C\c1ccccc1)/C(=O)Cl
• InChI: InChI=1S/C10H9ClO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: XHIRBFXXIZZLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylprop-2-enoyl chloride
• IUPAC Traditional name: 2-methyl-3-phenylprop-2-enoyl chloride
• Synonyms: 2-methyl-3-phenylprop-2-enoyl chloride

Database IDs

• CAS Number: 35086-87-4
• MDL Number: MFCD00085132
• PubChem SID: 162044067
• PubChem CID: 5706529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0649664
• LogD (pH = 7.4): 3.0649664
• Log P: 3.0649664
• Molar Refractivity: 51.2755 cm^3
• Polarizability: 19.447407 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true