4-bromo-2-(ethylsulfanyl)benzaldehyde

• ChemBase ID: 248168
• Molecular Formular: C9H9BrOS
• Molecular Mass: 245.13616
• Monoisotopic Mass: 243.95574791
• SMILES: c1(c(ccc(c1)Br)C=O)SCC
• Canonical SMILES: CCSc1cc(Br)ccc1C=O
• InChI: InChI=1S/C9H9BrOS/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-6H,2H2,1H3
• InChIKey: RVDIOIZTWJEBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18887666
• PubChem SID: 164304078
• PubChem CID: 63803179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.335748
• LogD (pH = 7.4): 3.335748
• Log P: 3.335748
• Molar Refractivity: 57.8215 cm^3
• Polarizability: 21.725132 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.691

Product Information

• Purity: 95%