1,3-diphenylpropan-1-one

• ChemBase ID: 112480
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
• InChIKey: QGGZBXOADPVUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylpropan-1-one
• IUPAC Traditional name: dihydrochalcone
• Synonyms: BENZYL ACETOPHENONE; Hydrochalcone; Benzylacetophenone; Hydrocinnamophenone; 3-Phenylpropiophenone; Phenethyl phenyl ketone; Phenyl phenethyl ketone; .beta.-Phenylpropiophenone; 1,3-Diphenyl-1-propanone; .omega.-Benzyl acetophenone; Dihydrochalcone; 3-Phenylpropiophenone; 1,3-diphenylpropan-1-one; 3-苯基苯丙酮

Database IDs

• CAS Number: 1083-30-3
• MDL Number: MFCD00039563
• Beilstein Number: 1910661
• PubChem SID: 162097423
• PubChem CID: 64802
• CHEMBL: 490512
• Chemspider ID: 58334
• Wikipedia Title: Dihydrochalcone

CALCULATED PROPERTIES

• Acid pKa: 16.810959
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8098018
• LogD (pH = 7.4): 3.8098018
• Log P: 3.8098018
• Molar Refractivity: 65.7837 cm^3
• Polarizability: 25.555645 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50°C; 68-73°C; 69 - 71°C
• Hydrophobicity(logP): 3.678

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95%; 97%; 98%

DETAILS

MP Biomedicals - 05224314

MP Biomedicals Rare Chemical collection

REFERENCES

• Heating with excess SOCl₂ and a catalytic amount of pyridine gives 2-benzoyl-3-chlorobenzo[b]thiophene: J. Org. Chem., 41, 3399 (1976). For similar reactions, see trans-Cinnamic acid, A13538.