[(2-bromoethyl)sulfanyl]benzene

• ChemBase ID: 302220
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: c1ccc(cc1)SCCBr
• Canonical SMILES: BrCCSc1ccccc1
• InChI: InChI=1S/C8H9BrS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: UEFBOQYLXLEJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromoethyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-bromoethyl)sulfanyl]benzene
• Synonyms: 2-(Phenylthio)ethyl bromide; 2-Bromoethyl phenyl sulfide; 2-溴乙基 苯基 硫醚

Database IDs

• CAS Number: 4837-01-8
• EC Number: 225-422-4
• MDL Number: MFCD00040826
• Beilstein Number: 2206188

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1917627
• LogD (pH = 7.4): 3.1917627
• Log P: 3.1917627
• Molar Refractivity: 51.3469 cm^3
• Polarizability: 19.680796 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-141°C/10mm
• Density: 1.44

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%