AG0025BP

177476-75-4 | BENZONITRILE, 3-METHOXY-4-NITRO-

AG0025BP

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CAS Number	177476-75-4
Catalog Number	AG0025BP(AGN-PC-0NCH5Z)
Chemical Name	BENZONITRILE, 3-METHOXY-4-NITRO-
IUPAC Name	3-methoxy-4-nitrobenzonitrile
InChI	InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
InChI Key	LCBUSDDLYBHQFA-UHFFFAOYSA-N
MDL Number	MFCD11977368
Molecular Formula	C8H6N2O3
Molecular Weight	178.1448
SMILES	N#CC1=CC=C([N+]([O-])=O)C(OC)=C1
Synonyms	3-Methoxy-4-nitrobenzonitrile, 177476-75-4, 3-Methoxy-4-nitrobenzenecarbonitrile, Benzonitrile, 3-methoxy-4-nitro-, 3-methoxy-4-nitro-benzonitrile, 5-Cyano-2-nitroanisole, 4-Cyano-2-methoxynitrobenzene, methoxynitrobenzenecarbonitrile, SCHEMBL224136, CTK0H0492, DTXSID80447611, LCBUSDDLYBHQFA-UHFFFAOYSA-N, 3-(Methyloxy)-4-nitrobenzonitrile, ACT09139, KS-000022VQ, ANW-46105, MFCD11977368, ZINC32911390, 3-methoxy-4-nitro-benzenecarbonitrile, AKOS005071889, AS06667, BD-0733, MCULE-9244131380, RP10796, RTR-064167, AJ-85578, AB0005479, TR-064167, FT-0752352, ST24028565, W3872, X-1130, Z-8252, A812263, J-512764, I14-32880, C8H6N2O3, CID10899227,

Complexity	240
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.038g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	178.147g/mol
Monoisotopic Mass	178.038g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.8A^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

Lot Number