1-(5-chlorothiophen-2-yl)butan-1-one

• ChemBase ID: 27580
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: s1c(ccc1Cl)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C8H9ClOS/c1-2-3-6(10)7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
• InChIKey: BIDANQRTCBSNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)butan-1-one
• Synonyms: 1-(5-chloro-2-thienyl)butan-1-one; 1-(5-Chlorothiophen-2-yl)butan-1-one; 1-(5-Chlorothien-2-yl)butan-1-one

Database IDs

• CAS Number: 32427-77-3
• MDL Number: MFCD01923486
• PubChem SID: 160990887
• PubChem CID: 831633

CALCULATED PROPERTIES

• Acid pKa: 16.111801
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3589199
• LogD (pH = 7.4): 3.3589199
• Log P: 3.3589199
• Molar Refractivity: 46.5433 cm^3
• Polarizability: 18.379356 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%