1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one

• ChemBase ID: 53947
• Molecular Formular: C11H9ClOS
• Molecular Mass: 224.70656
• Monoisotopic Mass: 224.00626359
• SMILES: c1(ccc2c(c1)c(c(s2)C(=O)C)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(s2)C(=O)C
• InChI: InChI=1S/C11H9ClOS/c1-6-9-5-8(12)3-4-10(9)14-11(6)7(2)13/h3-5H,1-2H3
• InChIKey: FQFYTUVWAHAYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethanone
• Synonyms: 1-(5-Chloro-3-methyl-benzo[b]thiophen-2-yl)-ethanone; 1-(5-chloro-3-methylbenzo[b]thiophen-2-yl)ethan-1-one

Database IDs

• CAS Number: 51527-18-5
• MDL Number: MFCD00052500
• PubChem SID: 162058710
• PubChem CID: 610720

CALCULATED PROPERTIES

• Acid pKa: 15.079445
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6568236
• LogD (pH = 7.4): 3.6568236
• Log P: 3.6568236
• Molar Refractivity: 59.431 cm^3
• Polarizability: 23.86377 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%