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1385696-72-9 | 4-[2-(Trifluoromethyl)phenyl]oxane-4-carboxylic acid
CAS No: 1385696-72-9 Catalog No: AG01F8J0 MDL No:
Product Description
Catalog Number:
AG01F8J0
Chemical Name:
4-[2-(Trifluoromethyl)phenyl]oxane-4-carboxylic acid
CAS Number:
1385696-72-9
Molecular Formula:
C13H13F3O3
Molecular Weight:
274.2357
IUPAC Name:
4-[2-(trifluoromethyl)phenyl]oxane-4-carboxylic acid
InChI:
InChI=1S/C13H13F3O3/c14-13(15,16)10-4-2-1-3-9(10)12(11(17)18)5-7-19-8-6-12/h1-4H,5-8H2,(H,17,18)
InChI Key:
IPWGGABVGDKEES-UHFFFAOYSA-N
SMILES:
OC(=O)C1(CCOCC1)c1ccccc1C(F)(F)F
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.239g/mol
Monoisotopic Mass:
274.082g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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