1-[4-(chloromethyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 306672
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1(scc(c1)CCl)C(=O)C
• Canonical SMILES: ClCc1csc(c1)C(=O)C
• InChI: InChI=1S/C7H7ClOS/c1-5(9)7-2-6(3-8)4-10-7/h2,4H,3H2,1H3
• InChIKey: NCDGDGCGEPGKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(chloromethyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-(chloromethyl)-2-thienyl]ethanone

Database IDs

• CAS Number: 33148-79-7
• MDL Number: MFCD03990646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0310168
• LogD (pH = 7.4): 2.0310168
• Log P: 2.0310168
• Molar Refractivity: 43.2176 cm^3
• Polarizability: 16.447021 Å^3
• Polar Surface Area: 17.07 Å^2