AG003563

77326-46-6 | Methyl 2-Cyano-3-Nitrobenzoate

AG003563

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CAS Number	77326-46-6
Catalog Number	AG003563(AGN-PC-0WAFNF)
Chemical Name	Methyl 2-Cyano-3-Nitrobenzoate
IUPAC Name	methyl 2-cyano-3-nitrobenzoate
InChI	InChI=1S/C9H6N2O4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,1H3
InChI Key	IKKNSRWBYKCBBC-UHFFFAOYSA-N
MDL Number	MFCD25967115
Molecular Formula	C9H6N2O4
Molecular Weight	206.1549
SMILES	C(#N)C1=C(C(=O)OC)C=CC=C1[N+](=O)[O-]
Synonyms	Methyl 2-cyano-3-nitrobenzoate, 77326-46-6, AK164361, 2-carbomethoxy-6-nitrobenzonitrile, MFCD25967115, AKOS025147014, ZINC196200210, DS-8557, SC-97457, AX8274822, CS-0042729, KS-00000284,

Complexity	314
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	206.033g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	206.157g/mol
Monoisotopic Mass	206.033g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	95.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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