1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 56314
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: c1(csc2c1cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: GSMXWLPUJAYDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 1-benzothiophene-3-carbonyl chloride
• Synonyms: 1-Benzothiophene-3-carbonyl chloride; 1-Benzothiophene-3-carbonyl chloride; 3-(Chlorocarbonyl)benzo[b]thiophene; Benzo[b]thiophene-3-carbonyl chloride

Database IDs

• CAS Number: 39827-12-8
• MDL Number: MFCD02682005
• PubChem SID: 162061077
• PubChem CID: 2776338

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: 20.252846 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124°C/1mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%