(2E)-3-(furan-2-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 56081
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1c(/C=C/C(=O)c2ccccc2)occ1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccco1
• InChI: InChI=1S/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+
• InChIKey: BVAGSGSYUAOFPJ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-1-phenylprop-2-en-1-one; 3-(furan-2-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(2-furyl)acrylophenone
• Synonyms: (2E)-3-(2-Furyl)-1-phenylprop-2-en-1-one; 3-(Fur-2-yl)-1-phenylprop-2-en-1-one

Database IDs

• CAS Number: 717-21-5
• MDL Number: MFCD00136235
• PubChem SID: 162060844
• PubChem CID: 5354164

CALCULATED PROPERTIES

• Acid pKa: 15.014703
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.950572
• LogD (pH = 7.4): 2.950572
• Log P: 2.950572
• Molar Refractivity: 59.2679 cm^3
• Polarizability: 22.200443 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false