AG00ED9D

61414-16-2 | 2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine

AG00ED9D

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CAS Number	61414-16-2
Catalog Number	AG00ED9D(AGN-PC-0LL4TI)
Chemical Name	2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine
IUPAC Name	4-[4,6-bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid
InChI	InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChI Key	MSFXUHUYNSYIDR-UHFFFAOYSA-N
MDL Number	MFCD04116314
Molecular Formula	C24H15N3O6
Molecular Weight	441.3924
SMILES	OC(=O)c1ccc(cc1)c1nc(nc(n1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
Synonyms	61414-16-2, 2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine, 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tribenzoic acid, AC1NMRCM, H3TATB, p-Cyanobenzoic acid trimer, SCHEMBL1975452, CTK3J7076, KS-00000MMF, DTXSID90407529, 4-[4,6-bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic Acid, ZINC2528579, MFCD04116314, AKOS027379493, CS-W004617, ML01035, 2,4,6-Tris(4-carboxyphenyl)-s-triazine, AK388619, DS-13044, RT-003497, 2,4,6-Tris(carboxyphenyl)-1,3,5-triazine, T30050, 4,4,4-s-triazine-2,4,6-triyl-tribenzoic acid, 4,4',4''-s-triazine-2,4,6-triyl-tribenzoic acid, 4,4',4''-(s-Triazine-2,4,6-triyl)tribenzoic acid, 4,4',4"-s-Triazine-2,4,6-triyl-tribenzoic acid, 95%, 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoicacid, 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trisbenzoic acid, Benzoic acid,4,4',4''-(1,3,5-triazine-2,4,6-triyl)tris-, 4,4 inverted exclamation marka,4 inverted exclamation marka-[1,3,5]Triazine-2,4,6-triyl-tris-benzoic acid, 4,4 inverted exclamation marka,4 inverted exclamation marka-s-Triazine-2,4,6-triyl-tribenzoic acid, ACN-048115, CID5014714, 2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine, 97% - 25G 25g,

Complexity	602
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	441.096g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	441.399g/mol
Monoisotopic Mass	441.096g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	151A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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