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114394-45-5 | 1,2,4-Benzenetricarboxylic acid, chloro- (9CI)
CAS No: 114394-45-5 Catalog No: AG000B8A MDL No:
Product Description
Catalog Number:
AG000B8A
Chemical Name:
1,2,4-Benzenetricarboxylic acid, chloro- (9CI)
CAS Number:
114394-45-5
Molecular Formula:
C9H5ClO6
Molecular Weight:
244.5854
IUPAC Name:
3-chlorobenzene-1,2,4-tricarboxylic acid
InChI:
InChI=1S/C9H5ClO6/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChI Key:
AYIRVRMRXAJWBP-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(Cl)c(ccc1C(=O)O)C(=O)O
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.977g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
244.583g/mol
Monoisotopic Mass:
243.977g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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