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

• ChemBase ID: 80435
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3
• InChIKey: KJHHAPASNNVTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one; 4-METHOXYCHALCONE; 4′-Methoxychalcone; 2-Benzylidene-4'-methoxyacetophenone; 4'-Methoxychalcone; 4′-甲氧基查耳酮; 4'-甲氧基查耳酮

Database IDs

• CAS Number: 959-33-1; 959-23-9
• EC Number: 213-495-5
• MDL Number: MFCD00008407
• Beilstein Number: 644640
• PubChem SID: 24849681; 162067555
• PubChem CID: 641818

CALCULATED PROPERTIES

• Acid pKa: 17.089096
• 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: 27.875767 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.); 101-103°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... IL1B(3553)

Product Information

• Purity: 97%
• Linear Formula: C6H5CH=CHCOC6H4OCH3

DETAILS

MP Biomedicals - 05210505

MP Biomedicals Rare Chemical collection