4-chloro-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 42799
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: c12c(sc(c1)C=O)cccc2Cl
• Canonical SMILES: O=Cc1sc2c(c1)c(Cl)ccc2
• InChI: InChI=1S/C9H5ClOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-5H
• InChIKey: NSKSTUZQSQFGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 4-chloro-1-benzothiophene-2-carbaldehyde
• Synonyms: 4-Chloro-1-benzothiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD11840956
• PubChem SID: 162047562
• PubChem CID: 40148005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.298257
• LogD (pH = 7.4): 3.298257
• Log P: 3.298257
• Molar Refractivity: 50.571 cm^3
• Polarizability: 20.27704 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%