1-bromo-3-(ethylsulfanyl)benzene

• ChemBase ID: 64411
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: c1c(SCC)cccc1Br
• Canonical SMILES: CCSc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrS/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
• InChIKey: DYKHQTGFDPTFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(ethylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-3-(ethylsulfanyl)benzene
• Synonyms: 3-Bromo-1-ethanesulfanylbenzene

Database IDs

• CAS Number: 18184-69-5
• MDL Number: MFCD10699173
• PubChem SID: 162030150
• PubChem CID: 13082727

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: 19.774416 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%