5-chloro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 51500
• Molecular Formular: C9H4Cl2OS
• Molecular Mass: 231.09846
• Monoisotopic Mass: 229.93599111
• SMILES: c1(sc2c(c1)cc(cc2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(s2)C(=O)Cl
• InChI: InChI=1S/C9H4Cl2OS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
• InChIKey: VWTWOPUSFDZHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-chloro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 5-Chloro-1-benzothiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD16622799
• PubChem SID: 162056263
• PubChem CID: 51072014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7766674
• LogD (pH = 7.4): 3.7766674
• Log P: 3.7766674
• Molar Refractivity: 55.1017 cm^3
• Polarizability: 22.155937 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%