3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 83777
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3
• InChIKey: XUFXKBJMCRJATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one; (2E)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one; (2E)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one; 3-(4-Methoxyphenyl)-1-phenyl-2-propen-1-one; 4-Methoxychalcone; ANISALACETOPHENONE; 2-(4-Methoxybenzylidene)acetophenone; 3-(4-甲氧苯基)-1-苯基-2-丙烯-1-酮; 4-甲氧基查耳酮

Database IDs

• CAS Number: 959-33-1
• EC Number: 213-499-7
• MDL Number: MFCD00017179
• Beilstein Number: 978742
• PubChem SID: 24849686; 162070894
• PubChem CID: 641819

CALCULATED PROPERTIES

• Acid pKa: 17.080511
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.732654
• LogD (pH = 7.4): 3.732654
• Log P: 3.732654
• Molar Refractivity: 73.3402 cm^3
• Polarizability: 27.875494 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.); 73-76°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H4CH=CHCOC6H5

DETAILS

MP Biomedicals - 05205065

MP Biomedicals Rare Chemical collection