(3E)-4-(thiophen-2-yl)but-3-en-2-one

• ChemBase ID: 81329
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: s1c(ccc1)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
• InChIKey: CIMALVIHZVKKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(thiophen-2-yl)but-3-en-2-one; 4-(thiophen-2-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(thiophen-2-yl)but-3-en-2-one; 4-(thiophen-2-yl)but-3-en-2-one
• Synonyms: trans-4-(2-Thienyl)-3-buten-2-one; 4-(2-thienyl)but-3-en-2-one; 1-(2-Thienyl)-1-buten-3-one; 4-(2-Thienyl)-3-buten-2-one; 反-4-(2-噻吩基)-3-丁烯-2-酮; 1-(2-噻吩基)-1-丁烯-3-酮; 4-(2-噻吩基)-3-丁烯-2-酮

Database IDs

• CAS Number: 33603-63-3; 99768-07-7; 874-83-9
• MDL Number: MFCD00053051
• PubChem SID: 24869139; 162068448; 24880733
• PubChem CID: 735949

CALCULATED PROPERTIES

• Acid pKa: 19.629307
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3785932
• LogD (pH = 7.4): 2.3785932
• Log P: 2.3785932
• Molar Refractivity: 43.5009 cm^3
• Polarizability: 16.247913 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-25°C; 24-29 °C(lit.); 25-26 °C(lit.)
• Boiling Point: 86-88°C/1mm
• Density: 1.151 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8OS

DETAILS

Sigma Aldrich - 456225

Packaging
5 mL in glass bottle

Sigma Aldrich - 574457

Packaging
1 g in glass bottle