1-bromo-4-(ethylsulfanyl)benzene

• ChemBase ID: 64768
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: c1c(ccc(c1)Br)SCC
• Canonical SMILES: CCSc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
• InChIKey: CTFHVAKXUMMGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(ethylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-4-(ethylsulfanyl)benzene
• Synonyms: 1-Bromo-4-(ethylthio)benzene; 4-Bromophenyl ethyl sulfide; 4-(Ethylthio)bromobenzene; 1-Bromo-4-(ethylthio)benzene; 1-溴-4-(乙基硫代)苯

Database IDs

• CAS Number: 30506-30-0
• EC Number: 000-000-0
• MDL Number: MFCD01318109
• Beilstein Number: 2354970
• PubChem SID: 162030507
• PubChem CID: 7006650

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6232455
• LogD (pH = 7.4): 3.6232455
• Log P: 3.6232455
• Molar Refractivity: 51.2375 cm^3
• Polarizability: 19.773834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-111°C/2mm
• Refractive Index: 1.6069

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 97%