1-benzothiophene-5-carbonyl chloride

• ChemBase ID: 101136
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: C(=O)(c1cc2c(scc2)cc1)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H5ClOS/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
• InChIKey: YICARPJDZQGVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-5-carbonyl chloride
• IUPAC Traditional name: 1-benzothiophene-5-carbonyl chloride
• Synonyms: 1-benzothiophene-5-carbonyl chloride

Database IDs

• CAS Number: 1128-89-8
• MDL Number: MFCD04972639
• PubChem SID: 162087032
• PubChem CID: 2795445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.040183
• LogD (pH = 7.4): 3.040183
• Log P: 3.040183
• Molar Refractivity: 50.5128 cm^3
• Polarizability: 20.233719 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%