1-bromo-4-[(2-chloroethyl)sulfanyl]benzene

• ChemBase ID: 274930
• Molecular Formular: C8H8BrClS
• Molecular Mass: 251.57112
• Monoisotopic Mass: 249.92186094
• SMILES: c1(SCCCl)ccc(Br)cc1
• Canonical SMILES: ClCCSc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrClS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6H2
• InChIKey: IFFUHWBFQAXYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(2-chloroethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(2-chloroethyl)sulfanyl]benzene
• Synonyms: 1-bromo-4-[(2-chloroethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD11641761
• PubChem SID: 164330840
• PubChem CID: 305550

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.77502
• LogD (pH = 7.4): 3.77502
• Log P: 3.77502
• Molar Refractivity: 55.9862 cm^3
• Polarizability: 21.677433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 4.212

Product Information

• Purity: 95%