AG003PFS

104097-04-3 | Diethyl 3-Nitrobenzylphosphonate

AG003PFS

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CAS Number	104097-04-3
Catalog Number	AG003PFS(AGN-PC-00NJHC)
Chemical Name	Diethyl 3-Nitrobenzylphosphonate
IUPAC Name	1-(diethoxyphosphorylmethyl)-3-nitrobenzene
InChI	InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-6-5-7-11(8-10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChI Key	QNHAEKQJZUMZFT-UHFFFAOYSA-N
MDL Number	MFCD22574984
Molecular Formula	C11H16NO5P
Molecular Weight	273.2222
SMILES	C(P(=O)(OCC)OCC)c1cc(N(=O)=O)ccc1
Synonyms	Diethyl 3-Nitrobenzylphosphonate, 104097-04-3, Diethyl (3-nitrobenzyl)phosphonate, Phosphonic acid, [(3-nitrophenyl)methyl]-, diethyl ester, 1-(diethoxyphosphorylmethyl)-3-nitrobenzene, ACMC-20dlys, SCHEMBL479034, Diethyl3-Nitrobenzylphosphonate, CTK0D8209, diethyl(3-nitrobenzyl)phosphonate, DTXSID20546435, QNHAEKQJZUMZFT-UHFFFAOYSA-N, KS-00000EQ1, 6595AJ, MFCD22574984, ZINC34122109, AKOS024438326, TRA0074846, SY021339, Diethyl [(3-nitrophenyl)methyl]phosphonate, TC-308107, 1-(Diethoxyphosphorylmethyl)-3-nitro-benzene, FT-0717562, (3-nitro-benzyl)-phosphonic acid diethyl ester, MFCD22574984 (95+%), C11H16NO5P, 2327-69-7,

Complexity	307
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	273.077g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	273.225g/mol
Monoisotopic Mass	273.077g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	81.4A^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-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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