1-(thiophen-2-yl)butan-1-one

• ChemBase ID: 27456
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(sccc1)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cccs1
• InChI: InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
• InChIKey: YXHIINNJOGKPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(thiophen-2-yl)butan-1-one
• Synonyms: 1-Thien-2-ylbutan-1-one; n-Propyl 2-thienyl ketone; 1-(2-Thienyl)-1-butanone; 2-Butyrylthiophene; 2-正丁酰噻吩

Database IDs

• CAS Number: 5333-83-5
• EC Number: 226-246-0
• MDL Number: MFCD00022503
• Beilstein Number: 110167
• PubChem SID: 160990763
• PubChem CID: 79248

CALCULATED PROPERTIES

• Acid pKa: 16.19514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.588879
• LogD (pH = 7.4): 2.588879
• Log P: 2.588879
• Molar Refractivity: 42.5786 cm^3
• Polarizability: 16.41377 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242-244°C
• Flash Point: 102°C(216°F)
• Density: 1.09
• Refractive Index: 1.5430

Safety Information

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

Product Information

• Purity: 97%