Home > Compound List > Compound details
30506-30-0 molecular structure
click picture or here to close

1-bromo-4-(ethylsulfanyl)benzene

ChemBase ID: 64768
Molecular Formular: C8H9BrS
Molecular Mass: 217.12606
Monoisotopic Mass: 215.96083329
SMILES and InChIs

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

Cite this record

CBID:64768 http://www.chembase.cn/molecule-64768.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
30506-30-0
EC Number
000-000-0
MDL Number
MFCD01318109
Beilstein Number
2354970
PubChem SID
162030507
PubChem CID
7006650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7006650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6232455  LogD (pH = 7.4) 3.6232455 
Log P 3.6232455  Molar Refractivity 51.2375 cm3
Polarizability 19.773834 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
109-111°C/2mm expand Show data source
Refractive Index
1.6069 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle