AG00DBRT

4996-22-9 | 4-Nitrophenylglyoxal hydrate

AG00DBRT

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CAS Number	4996-22-9
Catalog Number	AG00DBRT(AGN-PC-0JP4TC)
Chemical Name	4-Nitrophenylglyoxal hydrate
IUPAC Name	2-(4-nitrophenyl)-2-oxoacetaldehyde;hydrate
InChI	InChI=1S/C8H5NO4.H2O/c10-5-8(11)6-1-3-7(4-2-6)9(12)13;/h1-5H;1H2
InChI Key	JBEYLWJLXTYLIC-UHFFFAOYSA-N
MDL Number	MFCD00038682
Molecular Formula	C8H7NO5
Molecular Weight	197.1449
SMILES	C1=CC(=CC=C1[N+]([O-])=O)C(C(O)O)=O
Synonyms	4-Nitrophenylglyoxal hydrate, 4996-22-9, 92304-49-9, 2-(4-nitrophenyl)-2-oxoacetaldehyde hydrate, MFCD07776822, 4-NITROPHENYLGLYOXALHYDRATE, 4-Nitrophenylglyoxal H2O, SCHEMBL836819, DTXSID70490217, 4-(Oxoacetyl)nitrobenzene hydrate, KS-000024GV, ZX-AT009018, ANW-51051, OR1604, SBB092116, AKOS015855137, AB42376, ACM4996229, DS-0005, (4-Nitrophenyl)(oxo)acetaldehyde hydrate, 2-(4-nitrophenyl)-2-oxoethanal, hydrate, BR-10013, AB0025125, DB-081147, ST2411583, TR-033286, 4CH-016007, FT-0647144, FT-0692560, W6536, N50011, S-2261, (4-Nitrophenyl)(oxo)acetaldehyde--water (1/1), 2-(4-nitrophenyl)-2-oxidanylidene-ethanal hydrate, A827906, C8H7NO5, 2,2-dihydroxy-1-(4-nitrophenyl)ethanone,

Complexity	225
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	197.032g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	197.146g/mol
Monoisotopic Mass	197.032g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	81A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number