4-bromo-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 58880
• Molecular Formular: C9H5BrOS
• Molecular Mass: 241.1044
• Monoisotopic Mass: 239.92444778
• SMILES: c12c(sc(c1)C=O)cccc2Br
• Canonical SMILES: O=Cc1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-5H
• InChIKey: AISRITCYHXZEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-1-benzothiophene-2-carbaldehyde
• Synonyms: 4-Bromo-1-benzothiophene-2-carbaldehyde; 4-Bromo-1-benzothiophene-2-carboxaldehyde; 4-Bromo-2-formyl-1-benzothiophene; 4-Bromobenzo[b]thiophene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD19381762
• PubChem SID: 162063643
• PubChem CID: 56773828

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.462965
• LogD (pH = 7.4): 3.462965
• Log P: 3.462965
• Molar Refractivity: 53.389 cm^3
• Polarizability: 21.165314 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%