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28889-41-0 | 1,2-Benzenedicarboxylic acid, 3,4,6-trifluoro-5-methoxy-
CAS No: 28889-41-0 Catalog No: AG002WZ9 MDL No:
Product Description
Catalog Number:
AG002WZ9
Chemical Name:
1,2-Benzenedicarboxylic acid, 3,4,6-trifluoro-5-methoxy-
CAS Number:
28889-41-0
Molecular Formula:
C9H5F3O5
Molecular Weight:
250.1282
IUPAC Name:
3,4,6-trifluoro-5-methoxyphthalic acid
InChI:
InChI=1S/C9H5F3O5/c1-17-7-5(11)3(9(15)16)2(8(13)14)4(10)6(7)12/h1H3,(H,13,14)(H,15,16)
InChI Key:
URINGSBVJMKMEV-UHFFFAOYSA-N
SMILES:
COc1c(F)c(C(=O)O)c(c(c1F)F)C(=O)O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.009g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
250.129g/mol
Monoisotopic Mass:
250.009g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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