5-chloro-1-benzothiophene-3-carbaldehyde

• ChemBase ID: 86400
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: s1cc(c2cc(ccc12)Cl)C=O
• Canonical SMILES: O=Cc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
• InChIKey: JDEWSTAKAXZTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-benzothiophene-3-carbaldehyde
• Synonyms: 5-Chloro-3-formylbenzo[b]thiophene; 5-Chloro-1-benzothiophene-3-carboxaldehyde; 5-Chlorobenzo[b]thiophene-3-carboxaldehyde

Database IDs

• CAS Number: 16296-68-7
• MDL Number: MFCD02677690
• PubChem SID: 162073516
• PubChem CID: 2798771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1658177
• LogD (pH = 7.4): 3.1658177
• Log P: 3.1658177
• Molar Refractivity: 50.7869 cm^3
• Polarizability: 20.262823 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Irritant/Harmful