AG0096NT

1071974-01-0 | Benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate

AG0096NT

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CAS Number	1071974-01-0
Catalog Number	AG0096NT(AGN-PC-0CEBHI)
Chemical Name	Benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate
IUPAC Name	benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate
InChI	InChI=1S/C17H13FN2O4/c1-11-7-13(16(20(22)23)8-15(11)18)14(9-19)17(21)24-10-12-5-3-2-4-6-12/h2-8,14H,10H2,1H3
InChI Key	IYULZAQZZQQAFH-UHFFFAOYSA-N
MDL Number	MFCD28369447
Molecular Formula	C17H13FN2O4
Molecular Weight	328.2945
SMILES	O=C(OCC1=CC=CC=C1)C(C#N)C2=CC(C)=C(F)C=C2[N+]([O-])=O
Synonyms	benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate, 1071974-01-0, AK164199, SCHEMBL187508, KS-00000SRA, IYULZAQZZQQAFH-UHFFFAOYSA-N, MFCD28369447, AKOS025117294, DS-8429, AX8295039, ST24046085, Cyano-(4-fluoro-5-methyl-2-nitrophenyl)acetic acid benzyl ester,

Complexity	507
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	328.086g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	328.299g/mol
Monoisotopic Mass	328.086g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	95.9A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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