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Home > Fluorides > 117015-45-9
117015-45-9 | 4-Pentenoic acid, 2-hydroxy-2-(trifluoromethyl)-, methyl ester
CAS No: 117015-45-9 Catalog No: AG000EWZ MDL No:
Product Description
Catalog Number:
AG000EWZ
Chemical Name:
4-Pentenoic acid, 2-hydroxy-2-(trifluoromethyl)-, methyl ester
CAS Number:
117015-45-9
Molecular Formula:
C7H9F3O3
Molecular Weight:
198.1398
IUPAC Name:
methyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
InChI:
InChI=1S/C7H9F3O3/c1-3-4-6(12,5(11)13-2)7(8,9)10/h3,12H,1,4H2,2H3
InChI Key:
KLIFMERYWGSJJF-UHFFFAOYSA-N
SMILES:
COC(=O)C(C(F)(F)F)(CC=C)O
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.05g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.141g/mol
Monoisotopic Mass:
198.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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