(2E)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 61182
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: C(=C\N(C)C)/C(=O)c1c(Cl)cccc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C11H12ClNO/c1-13(2)8-7-11(14)9-5-3-4-6-10(9)12/h3-8H,1-2H3/b8-7+
• InChIKey: GIXVYAAKABCDLP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (2E)-1-(2-Chlorophenyl)-3-(dimethylamino)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD15203706
• PubChem SID: 162026923
• PubChem CID: 19967006

CALCULATED PROPERTIES

• Acid pKa: 16.901056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8169292
• LogD (pH = 7.4): 2.4600184
• Log P: 2.479266
• Molar Refractivity: 59.6178 cm^3
• Polarizability: 22.359497 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false