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835-58-5 | 4-(Trifluoromethyl)phthalic acid
CAS No: 835-58-5 Catalog No: AG003655 MDL No:MFCD00671572
Product Description
Catalog Number:
AG003655
Chemical Name:
4-(Trifluoromethyl)phthalic acid
CAS Number:
835-58-5
Molecular Formula:
C9H5F3O4
Molecular Weight:
234.1288
MDL Number:
MFCD00671572
IUPAC Name:
4-(trifluoromethyl)phthalic acid
InChI:
InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChI Key:
VNLYHYHJIXGBFX-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.014g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
234.13g/mol
Monoisotopic Mass:
234.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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