1-benzothiophene-7-carbonyl chloride

• ChemBase ID: 75937
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: s1ccc2c1c(ccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc2c1scc2
• InChI: InChI=1S/C9H5ClOS/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H
• InChIKey: JILFWFGWWHGBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-7-carbonyl chloride
• IUPAC Traditional name: 1-benzothiophene-7-carbonyl chloride
• Synonyms: Benzo[b]thiophene-7-carbonyl chloride 97%

Database IDs

• CAS Number: 120081-47-2
• MDL Number: MFCD09702354
• PubChem SID: 162040855
• PubChem CID: 14235074

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: 20.240843 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Corrosive