2-chloro-1-(5-methylthiophen-2-yl)ethan-1-one

• ChemBase ID: 180376
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: C(=O)(CCl)c1ccc(s1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)CCl
• InChI: InChI=1S/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3
• InChIKey: IQLSTLPOEOWEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-methylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-methylthiophen-2-yl)ethanone
• Synonyms: 2-Chloro-1-(5-methylthien-2-yl)ethanone

Database IDs

• CAS Number: 31772-42-6
• MDL Number: MFCD00464874
• PubChem SID: 164236286
• PubChem CID: 4962248

CALCULATED PROPERTIES

• Acid pKa: 14.435694
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6269794
• LogD (pH = 7.4): 2.6269794
• Log P: 2.6269794
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.375626 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%