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Home > Fluorides > 115933-50-1
115933-50-1 | Benzoic acid, 4-hydroxy-3-(trifluoromethyl)-, methyl ester
CAS No: 115933-50-1 Catalog No: AG000H50 MDL No:MFCD06204091
Product Description
Catalog Number:
AG000H50
Chemical Name:
Benzoic acid, 4-hydroxy-3-(trifluoromethyl)-, methyl ester
CAS Number:
115933-50-1
Molecular Formula:
C9H7F3O3
Molecular Weight:
220.1453
MDL Number:
MFCD06204091
IUPAC Name:
methyl 4-hydroxy-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H7F3O3/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4,13H,1H3
InChI Key:
WIXKYCQCCJXQPN-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(F)(F)F)O
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.035g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.147g/mol
Monoisotopic Mass:
220.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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