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

• ChemBase ID: 27458
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: s1c(ccc1Cl)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C7H7ClOS/c1-2-5(9)6-3-4-7(8)10-6/h3-4H,2H2,1H3
• InChIKey: CSXZVAKERASYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32427-82-0
• MDL Number: MFCD01923368
• PubChem SID: 160990765
• PubChem CID: 255128

CALCULATED PROPERTIES

• Acid pKa: 15.46152
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9143512
• LogD (pH = 7.4): 2.9143512
• Log P: 2.9143512
• Molar Refractivity: 41.9423 cm^3
• Polarizability: 16.55191 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.644

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%