1-(1-benzothiophen-3-yl)-2-chloroethan-1-one

• ChemBase ID: 132635
• Molecular Formular: C10H7ClOS
• Molecular Mass: 210.67998
• Monoisotopic Mass: 209.99061352
• SMILES: c1ccc2c(c1)c(cs2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
• InChIKey: OTWORIPHJRKXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)-2-chloroethanone
• Synonyms: 3-Chloroacetylbenzo[b]thiophene; 3-氯乙酰苯并[b]噻吩

Database IDs

• CAS Number: 26167-44-2
• MDL Number: MFCD00057142
• PubChem SID: 162226912
• PubChem CID: 4067244

CALCULATED PROPERTIES

• Acid pKa: 14.679919
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.944262
• LogD (pH = 7.4): 2.944262
• Log P: 2.944262
• Molar Refractivity: 54.5541 cm^3
• Polarizability: 22.057066 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter