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137656-90-7 | 1,2,3-Propanetricarboxylic acid, tris(2,4-dibromo-6-carboxyphenyl) ester (9CI)
CAS No: 137656-90-7 Catalog No: AG0013PD MDL No:
Product Description
Catalog Number:
AG0013PD
Chemical Name:
1,2,3-Propanetricarboxylic acid, tris(2,4-dibromo-6-carboxyphenyl) ester (9CI)
CAS Number:
137656-90-7
Molecular Formula:
C27H14Br6O12
Molecular Weight:
1009.8169
IUPAC Name:
tris[(3,5-dibromo-2-hydroxyphenyl)methyl] propane-1,2,3-tricarboxylate
InChI:
InChI=1S/C27H20Br6O9/c28-16-1-13(24(36)19(31)6-16)9-40-22(34)4-12(27(39)42-11-15-3-18(30)8-21(33)26(15)38)5-23(35)41-10-14-2-17(29)7-20(32)25(14)37/h1-3,6-8,12,36-38H,4-5,9-11H2
InChI Key:
WKLJLPLTAYCZGC-UHFFFAOYSA-N
SMILES:
O=C(Oc1c(Br)cc(cc1C(=O)O)Br)CC(C(=O)Oc1c(Br)cc(cc1C(=O)O)Br)CC(=O)Oc1c(Br)cc(cc1C(=O)O)Br
Properties
Complexity:
867
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
967.615g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
967.872g/mol
Monoisotopic Mass:
961.621g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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