2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde

• ChemBase ID: 83249
• Molecular Formular: C9H4BrClOS
• Molecular Mass: 275.54946
• Monoisotopic Mass: 273.88547543
• SMILES: s1c(c(c2cc(ccc12)Cl)C=O)Br
• Canonical SMILES: O=Cc1c(Br)sc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H4BrClOS/c10-9-7(4-12)6-3-5(11)1-2-8(6)13-9/h1-4H
• InChIKey: IQQNHUYKNRMBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde
• IUPAC Traditional name: 2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde
• Synonyms: 2-Bromo-5-chloro-3-formyl-1-benzothiophene; 2-Bromo-5-chlorobenzo[b]thiophene-3-carboxaldehyde; 2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde

Database IDs

• CAS Number: 680212-97-9
• MDL Number: MFCD01570694
• PubChem SID: 162070368
• PubChem CID: 623826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1005664
• LogD (pH = 7.4): 4.1005664
• Log P: 4.1005664
• Molar Refractivity: 57.5696 cm^3
• Polarizability: 23.154596 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold

Product Information

• Purity: 97%