AG003M5Y

566198-28-5 | 5-(4-FORMYLPHENYL)NICOTINIC ACID

AG003M5Y

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CAS Number	566198-28-5
Catalog Number	AG003M5Y(AGN-PC-0KL6ZF)
Chemical Name	5-(4-FORMYLPHENYL)NICOTINIC ACID
IUPAC Name	5-(4-formylphenyl)pyridine-3-carboxylic acid
InChI	InChI=1S/C13H9NO3/c15-8-9-1-3-10(4-2-9)11-5-12(13(16)17)7-14-6-11/h1-8H,(H,16,17)
InChI Key	HXYMSAUBDZGIRE-UHFFFAOYSA-N
MDL Number	MFCD05664413
Molecular Formula	C13H9NO3
Molecular Weight	227.2155
SMILES	O=C(O)C1=CN=CC(C2=CC=C(C=O)C=C2)=C1
Synonyms	5-(4-Formylphenyl)nicotinic acid, 566198-28-5, 5-(4-formylphenyl)pyridine-3-carboxylic Acid, 3-Pyridinecarboxylic acid, 5-(4-formylphenyl)-, 5-(4-Formylphenyl)nicotinicAcid, AC1MDRI8, ACMC-1AXE1, SCHEMBL15330383, CTK1G9242, KS-00000CRC, DTXSID80383262, ZINC2548366, ANW-32558, KM0015, MFCD05664413, SBB097120, AKOS004118679, TRA-0199078, NCGC00374189-01, AJ-39524, AS-37803, SY017024, RT-010091, BB 0223904, V6657, MFCD05664413 (98%), 3-Pyridinecarboxylicacid, 5-(4-formylphenyl)-, 5- nicotinicacid, C13H9NO3, CID2794617,

Complexity	284
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	227.058g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	227.219g/mol
Monoisotopic Mass	227.058g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	67.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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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