(2E)-1-(4-methylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 85481
• Molecular Formular: C14H12OS
• Molecular Mass: 228.30948
• Monoisotopic Mass: 228.060886
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3
• InChIKey: OUDDTWPBSXBJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-methylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one; 1-(4-methylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-methylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one; 1-(4-methylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-Methylphenyl)-3-(2-thienyl)-prop-2-en-1-one; 3-(2-Thienyl)-1-(p-tolyl)-2-propen-1-one; 1-(4-methylphenyl)-3-(2-thienyl)prop-2-en-1-one; 3-(2-噻吩基)-1-(对-甲苯基)-2-丙烯-1-酮

Database IDs

• CAS Number: 6028-89-3
• MDL Number: MFCD00022532
• PubChem SID: 162072597
• PubChem CID: 642339

CALCULATED PROPERTIES

• Acid pKa: 15.8098135
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.316628
• LogD (pH = 7.4): 4.316628
• Log P: 4.316628
• Molar Refractivity: 68.8081 cm^3
• Polarizability: 25.753035 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%