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162938-44-5 | Ethyl 2-chloro-5-(trifluoromethyl)benzoate
CAS No: 162938-44-5 Catalog No: AG01FBDL MDL No:
Product Description
Catalog Number:
AG01FBDL
Chemical Name:
Ethyl 2-chloro-5-(trifluoromethyl)benzoate
CAS Number:
162938-44-5
Molecular Formula:
C10H14O4
Molecular Weight:
198.2158
IUPAC Name:
(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
InChI:
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1
InChI Key:
KPWKPGFLZGMMFX-ZJUUUORDSA-N
SMILES:
OC(=O)[C@]12CC[C@@](C2(C)C)(C(=O)O1)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
198.089g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.218g/mol
Monoisotopic Mass:
198.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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