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19806-17-8 | 1,3-Benzenediacetic acid
CAS No: 19806-17-8 Catalog No: AG002B9T MDL No:MFCD00004341
Product Description
Catalog Number:
AG002B9T
Chemical Name:
1,3-Benzenediacetic acid
CAS Number:
19806-17-8
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
MDL Number:
MFCD00004341
IUPAC Name:
2-[3-(carboxymethyl)phenyl]acetic acid
InChI:
InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChI Key:
GDYYIJNDPMFMTB-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cccc(c1)CC(=O)O
EC Number:
243-332-3
UNII:
ZQX9GRV3OO
NSC Number:
75867
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Poly[(μ(2)-1,3-di-4-pyridyl-propane)(μ(3)-1,3-phenyl-enediacetato)-cadmium]. | Acta crystallographica. Section E, Structure reports online 20111101 |
| Poly[[μ(2)-1,2-bis-(4-pyrid-yl)ethene](μ(3)-1,3-phenyl-enediacetato)-cadmium]. | Acta crystallographica. Section E, Structure reports online 20111101 |
| Poly[diaqua-tris-(μ(4)-1,3-phenyl-ene-diacetato)-dicerium(III)]. | Acta crystallographica. Section E, Structure reports online 20110301 |
| Poly[diaqua-tris-(μ(4)-1,3-phenyl-enediacetato)-dineodymium(III)]. | Acta crystallographica. Section E, Structure reports online 20110301 |
| Quantum chemical computations of 1,3-phenylenediacetic acid. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110201 |
| Benzene-1,3-diacetic acid. | Acta crystallographica. Section E, Structure reports online 20080901 |
| Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach. | Bioorganic & medicinal chemistry 20070101 |
| Tetranuclear copper(II) complexes bridged by alpha-D-glucose-1-phosphate and incorporation of sugar acids through the Cu4 core structural changes. | Inorganic chemistry 20060821 |
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