AG002O4B

236750-65-5 | Benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-

AG002O4B

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CAS Number	236750-65-5
Catalog Number	AG002O4B(AGN-PC-0WAMWN)
Chemical Name	Benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-
IUPAC Name	4,5-bis(2-methoxyethoxy)-2-nitrobenzonitrile
InChI	InChI=1S/C13H16N2O6/c1-18-3-5-20-12-7-10(9-14)11(15(16)17)8-13(12)21-6-4-19-2/h7-8H,3-6H2,1-2H3
InChI Key	JNNCLIICKUIURH-UHFFFAOYSA-N
MDL Number	MFCD17676647
Molecular Formula	C13H16N2O6
Molecular Weight	296.2759
SMILES	COCCOC1=CC(C#N)=C(C=C1OCCOC)[N+]([O-])=O
Synonyms	4,5-Bis(2-methoxyethoxy)-2-nitrobenzonitrile, 236750-65-5, BENZONITRILE, 4,5-BIS(2-METHOXYETHOXY)-2-NITRO-, AK-88054, 4-5-bis(2-methoxyethoxy)-2-nitrobenzonitrile, Erlotinib Impurity 13, SCHEMBL482018, CTK4F2022, KS-00000QIU, DTXSID40581646, AMX10162, BCP08819, ANW-67559, MFCD17676647, ZINC34964907, AKOS015895482, RL02749, ACM236750655, AJ-90500, DS-18423, AX8237197, TC-156304, AM20090615, FT-0694094, ST24042575, Z6136, 2-Nitro-4,5-bis(2-methoxyethoxy)benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-Benzonitrile, I06-1062, J-514269, C13H16N2O6, ACN-052250,

Complexity	363
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	296.101g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	296.279g/mol
Monoisotopic Mass	296.101g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	107A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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