5-chloro-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 51466
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: s1c(cc2c1ccc(c2)Cl)C=O
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H5ClOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
• InChIKey: ZKNZDTHWZYRQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28540-51-4
• MDL Number: MFCD16622780
• PubChem SID: 162056229
• PubChem CID: 18467050

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: 20.26633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%