3-chloro-1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 811849
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: C(=O)(CCCl)c1sccc1
• Canonical SMILES: ClCCC(=O)c1cccs1
• InChI: InChI=1S/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2
• InChIKey: MSLOAFIOTOHDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(thiophen-2-yl)propan-1-one
• Synonyms: 3-CHLORO-1-(2-THIENYL)-1-PROPANONE

Database IDs

• CAS Number: 40570-64-7

CALCULATED PROPERTIES

• Acid pKa: 14.261517
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2181313
• LogD (pH = 7.4): 2.2181313
• Log P: 2.2181313
• Molar Refractivity: 42.8033 cm^3
• Polarizability: 16.4491 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%