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114024-23-6 | 1,2-Cyclohexanedicarboxylic acid, mono(trifluoroethyl) ester (9CI)
CAS No: 114024-23-6 Catalog No: AG000ABU MDL No:
Product Description
Catalog Number:
AG000ABU
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, mono(trifluoroethyl) ester (9CI)
CAS Number:
114024-23-6
Molecular Formula:
C10H12F3O4-
Molecular Weight:
253.1951
IUPAC Name:
2-(2,2,2-trifluoroethoxycarbonyl)cyclohexane-1-carboxylate
InChI:
InChI=1S/C10H13F3O4/c11-10(12,13)5-17-9(16)7-4-2-1-3-6(7)8(14)15/h6-7H,1-5H2,(H,14,15)/p-1
InChI Key:
JWLRSTOXMMAOOH-UHFFFAOYSA-M
SMILES:
O=C(C1CCCCC1C(=O)[O-])OCC(F)(F)F
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.069g/mol
Formal Charge:
-1
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.197g/mol
Monoisotopic Mass:
253.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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