5-bromo-1-benzothiophene-3-carbaldehyde

• ChemBase ID: 87969
• Molecular Formular: C9H5BrOS
• Molecular Mass: 241.1044
• Monoisotopic Mass: 239.92444778
• SMILES: s1cc(c2c1ccc(c2)Br)C=O
• Canonical SMILES: O=Cc1csc2c1cc(Br)cc2
• InChI: InChI=1S/C9H5BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
• InChIKey: LQLMHAYNFMAEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-benzothiophene-3-carbaldehyde
• Synonyms: 5-bromobenzo[b]thiophene-3-carbaldehyde; 5-Bromobenzo[b]thiophene-3-carboxaldehyde 97%

Database IDs

• CAS Number: 16296-72-3
• MDL Number: MFCD00858578
• PubChem SID: 162075009
• PubChem CID: 7537499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3305256
• LogD (pH = 7.4): 3.3305256
• Log P: 3.3305256
• Molar Refractivity: 53.6049 cm^3
• Polarizability: 21.157877 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-107°C

Product Information

• Purity: 97%