4-bromo-2-(methylsulfanyl)benzaldehyde

• ChemBase ID: 237264
• Molecular Formular: C8H7BrOS
• Molecular Mass: 231.10958
• Monoisotopic Mass: 229.94009784
• SMILES: c1(c(ccc(c1)Br)C=O)SC
• Canonical SMILES: CSc1cc(Br)ccc1C=O
• InChI: InChI=1S/C8H7BrOS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: QIXIWZNICPQRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(methylsulfanyl)benzaldehyde
• Synonyms: 4-bromo-2-(methylsulfanyl)benzaldehyde

Database IDs

• MDL Number: MFCD18887984
• PubChem SID: 164293174
• PubChem CID: 59251276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.082718
• LogD (pH = 7.4): 3.082718
• Log P: 3.082718
• Molar Refractivity: 53.0237 cm^3
• Polarizability: 19.90698 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%