3-chloro-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 249459
• Molecular Formular: C9H5ClOS
• Molecular Mass: 196.6534
• Monoisotopic Mass: 195.97496346
• SMILES: c1(c(c2c(s1)cccc2)Cl)C=O
• Canonical SMILES: O=Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H5ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
• InChIKey: UFTPKLPCVLXBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-chloro-1-benzothiophene-2-carbaldehyde
• Synonyms: 3-chloro-1-benzothiophene-2-carbaldehyde

Database IDs

• CAS Number: 14006-54-3
• MDL Number: MFCD00489051
• PubChem SID: 164305369
• PubChem CID: 818121

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: 20.302187 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%