Home Fluorides 114071-23-7
114071-23-7,MFCD28396351
Catalog No.:AA000ADV
114071-23-7 | Benzoic acid, 2,4,6-tris(trifluoromethyl)-, methyl ester
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250mg
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1g
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Technical Information
Catalog Number:
AA000ADV
Chemical Name:
Benzoic acid, 2,4,6-tris(trifluoromethyl)-, methyl ester
CAS Number:
114071-23-7
Molecular Formula:
C11H5F9O2
Molecular Weight:
340.1418
MDL Number:
MFCD28396351
IUPAC Name:
methyl 2,4,6-tris(trifluoromethyl)benzoate
InChI:
InChI=1S/C11H5F9O2/c1-22-8(21)7-5(10(15,16)17)2-4(9(12,13)14)3-6(7)11(18,19)20/h2-3H,1H3
InChI Key:
XMCQPYVFIVJGIH-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
Properties
Computed Properties
 
Complexity:
385  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.015g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.145g/mol
Monoisotopic Mass:
340.015g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4  

Synonyms
 
114071-23-7 
Methyl 2,4,6-Tris(trifluoromethyl)benzoate 
Benzoic acid, 2,4,6-tris(trifluoromethyl)-, methyl ester 
ACMC-20mjo9 
CTK0C7939 
DTXSID50548806 
ZINC196563066 
Literature
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