1-[(2-bromoethyl)sulfanyl]-4-chlorobenzene

• ChemBase ID: 265369
• Molecular Formular: C8H8BrClS
• Molecular Mass: 251.57112
• Monoisotopic Mass: 249.92186094
• SMILES: c1(SCCBr)ccc(Cl)cc1
• Canonical SMILES: BrCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8BrClS/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: XJHPOHQYGWJCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromoethyl)sulfanyl]-4-chlorobenzene
• IUPAC Traditional name: 1-[(2-bromoethyl)sulfanyl]-4-chlorobenzene
• Synonyms: 1-[(2-bromoethyl)sulfanyl]-4-chlorobenzene

Database IDs

• MDL Number: MFCD09948099
• PubChem SID: 164321279
• PubChem CID: 12781249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7958074
• LogD (pH = 7.4): 3.7958074
• Log P: 3.7958074
• Molar Refractivity: 56.1517 cm^3
• Polarizability: 21.627422 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 4.202

Product Information

• Purity: 95%