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28075-50-5 molecular structure
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cyclohex-1-en-1-yl trifluoromethanesulfonate

ChemBase ID: 98093
Molecular Formular: C7H9F3O3S
Molecular Mass: 230.2047696
Monoisotopic Mass: 230.02244981
SMILES and InChIs

SMILES:
O(C1=CCCCC1)S(=O)(=O)C(F)(F)F
Canonical SMILES:
O=S(=O)(C(F)(F)F)OC1=CCCCC1
InChI:
InChI=1S/C7H9F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKey:
WVSCRRLWRRANJY-UHFFFAOYSA-N

Cite this record

CBID:98093 http://www.chembase.cn/molecule-98093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohex-1-en-1-yl trifluoromethanesulfonate
IUPAC Traditional name
cyclohex-1-en-1-yl trifluoromethanesulfonate
Synonyms
Cyclohex-1-en-1-yl triflate
1-{[(Trifluoromethyl)sulphonyl]oxy}cyclohex-1-ene
Cyclohex-1-en-1-yl trifluoromethanesulphonate
1-Cyclohexenyl trifluoromethanesulfonate
1-环状己烯三氟甲烷磺酸
CAS Number
28075-50-5
MDL Number
MFCD06411281
PubChem SID
24871697
162084558
PubChem CID
319440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 319440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9930117  LogD (pH = 7.4) 2.9930117 
Log P 2.9930117  Molar Refractivity 43.9718 cm3
Polarizability 17.203844 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
84-87 °C/4 mmHg(lit.) expand Show data source
84-87°C/4mm expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
71°C expand Show data source
Density
1.315 expand Show data source
1.315 g/mL at 25 °C(lit.) expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H9F3O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480584 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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