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101646-02-0,MFCD00871861
Catalog No.:AA0004XP
101646-02-0 | 3-Chloro-4-fluoro-5-nitrobenzotrifluoride
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1g
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$113.00   $79.00
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Technical Information
Catalog Number:
AA0004XP
Chemical Name:
3-Chloro-4-fluoro-5-nitrobenzotrifluoride
CAS Number:
101646-02-0
Molecular Formula:
C7H2ClF4NO2
Molecular Weight:
243.5429
MDL Number:
MFCD00871861
IUPAC Name:
1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene
InChI:
InChI=1S/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
InChI Key:
JVOKKJHIEVEFEB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1F)Cl)C(F)(F)F
Properties
Computed Properties
 
Complexity:
254  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.971g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.542g/mol
Monoisotopic Mass:
242.971g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  

Synonyms
 
3-Chloro-4-fluoro-5-nitrobenzotrifluoride 
101646-02-0 
JVOKKJHIEVEFEB-UHFFFAOYSA-N 
ZINC2568283 
ZX-AP001881 
7403AC 
PC8003 
SBB010013 
AKOS015888778 
HCH0021557 
MCULE-6005594415 
RTR-000416 
1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene 
VZ26608 
AJ-41601 
CC-14713 
PS-10475 
ST060227 
AX8003995 
TR-000416 
FT-0615378 
5-Chloro-4-fluoro-3-nitrotrifluoromethylbenzene 
A19531 
MFCD00674108 
3-Chloro-4-fluoro-5-nitrobenzotrifluoride, 99% 
5-Chloro-4-fluoro-3-nitro-trifluoromethylbenzene 
C-14742 
J-000456 
I01-13527 
3-Chloro-5-nitro-alpha,alpha,alpha,4-tetrafluorotoluene 
Benzene, 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)- 
ZINC02568283 
CID2736565 
3-chloro-2-fluoro-1-nitro-5-(trifluoromethyl)benzene 
C7H2ClF4NO2 
AC1MC5V9 
SCHEMBL1531127 
CTK8E6623 
DTXSID20371446 
Literature
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