1-[(1Z)-1,3-dihydro-2-benzofuran-1-ylidene]propan-2-one

• ChemBase ID: 72216
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C\1(=C/C(=O)C)/OCc2c1cccc2
• Canonical SMILES: CC(=O)/C=C/1\OCc2c1cccc2
• InChI: InChI=1S/C11H10O2/c1-8(12)6-11-10-5-3-2-4-9(10)7-13-11/h2-6H,7H2,1H3/b11-6-
• InChIKey: RBHHGDADHCEGTP-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1Z)-1,3-dihydro-2-benzofuran-1-ylidene]propan-2-one
• IUPAC Traditional name: 1-[(1Z)-3H-2-benzofuran-1-ylidene]propan-2-one
• Synonyms: (1Z)-1-(2-Benzofuran-1(3H)-ylidene)acetone

Database IDs

• PubChem SID: 162104056
• PubChem CID: 46934609

CALCULATED PROPERTIES

• Acid pKa: 19.19726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5762196
• LogD (pH = 7.4): 1.5762196
• Log P: 1.5762196
• Molar Refractivity: 51.8091 cm^3
• Polarizability: 19.38696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT