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

• ChemBase ID: 44221
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: C(=C\c1sccc1)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C13H10O2S/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9,14H/b8-7+
• InChIKey: SZSNJSQYWPJMKW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one; 1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one; 1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-Hydroxyphenyl)-3-(2-thienyl)-2-propen-1-one; 1-(4-Hydroxyphenyl)-3-(2-thienyl)-2-propen-1-one; 2-[2-(4-Hydroxybenzoyl)vinyl]thiophene

Database IDs

• CAS Number: 224638-42-0
• MDL Number: MFCD03788398
• PubChem SID: 162048984
• PubChem CID: 5797184

CALCULATED PROPERTIES

• Acid pKa: 7.871554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4978113
• LogD (pH = 7.4): 3.3742595
• Log P: 3.4996414
• Molar Refractivity: 65.7478 cm^3
• Polarizability: 24.583565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

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

Product Information

• Purity: >95%