Current usage is:
Registered Users: 2391
Structures: 271631
Spectra: Measured 68119, calculated 396582
Username:
Password:
Use cookies for persistant login
Create New Account
(Only necessary for
contributing data)
Forgot password?
Impressum
Problems using nmrshiftdb2?
See our
tips on browsers to use
!
Home
Search
Results
Quick Check
Predict
Assignment
Submit
Review
Help
Search Results
You did not do a search!
Bookmarks
You could bookmark structures if you were logged in!
Details
Spectral Data
Additional Data
Download
Molecule
60015391
Chemical name(s)
5-Chloro-2,4,6-trifluoropyrimidine
Chemical formula
C
4
N
2
ClF
3
Molecular weight
168.505
Number of double bond equivalents (DBEs)
4.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
Fc1nc(F)c(Cl)c(F)n1
(SMILES)
InChI=1S/C4ClF3N2/c5-1-2(6)9-4... (truncated)
(INChI)
GOYNRDSJTYLXBU-UHFFFAOYSA-N (InChI Key)
InChI=1/C4ClF3N2/c5-1-2(6)9-4(... (truncated)
(InChI with fixed H layer)
CAS-Number
697-83-6
Additional information
Links from Unichem:
eMolecules
;
ACToR
;
SureChEMBL
;
PubChem Compounds
;
PubChem ('Thomson Pharma' subset)
;
ChemicalBook
;
Nikkaji
;
MolPort
;
EPA (Environmental Protection Agency) CompTox Dashboard
;
ZINC
;
Mcule
Molecule keywords
DOI
19F Spectrum
60017584 Rating: 10
Type
19F
Measurement conditions
Temperature [K]
298
Solvent
Chloroform-D1 (CDCl3)
Field Strength [MHz]
235.84906933527546
Assignment Method
Unreported
Literature
Richard D. Chambers; Andrew R. Edwards: Perfluorocarbon fluids as solvent replacements, in: Journal of the Chemical Society, Perkin Transactions 1, vol. 1997, pp. 3623 - 3628 (DOI:
10.1039/a704823h
).
Additional comments
Additional information
Spectrum categories
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 924 users, 5171471 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2019.
Credits