AG00349S

3456-75-5 | 5-Fluoro-2-nitrobenzeneacetonitrile

AG00349S

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CAS Number	3456-75-5
Catalog Number	AG00349S(AGN-PC-0JKEE1)
Chemical Name	5-Fluoro-2-nitrobenzeneacetonitrile
IUPAC Name	2-(5-fluoro-2-nitrophenyl)acetonitrile
InChI	InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChI Key	YETOJTGGLXHUCS-UHFFFAOYSA-N
MDL Number	MFCD00039742
Molecular Formula	C8H5FN2O2
Molecular Weight	180.1359
SMILES	FC=1C=CC(=C(C1)CC#N)[N+](=O)[O-]
Synonyms	5-Fluoro-2-nitrophenylacetonitrile, 3456-75-5, 2-(5-fluoro-2-nitrophenyl)acetonitrile, Benzeneacetonitrile, 5-fluoro-2-nitro-, BRN 2617246, ACETONITRILE, 2-(5-FLUORO-2-NITROPHENYL)-, Acetonitrile, (5-fluoro-2-nitrophenyl)-, (5-fluoro-2-nitrophenyl)acetonitrile, MFCD00039742, AC1Q1XQF, AC1L2D4X, ACMC-1AH79, SCHEMBL10687053, CTK4H2614, DTXSID20188096, YETOJTGGLXHUCS-UHFFFAOYSA-N, 5-Fluoro-2-nitrobenzeneacetonitrile, ZINC2026682, 0998AE, BBL101303, CL8965, STL555099, AKOS005257707, Benzeneacetonitrile,5-fluoro-2-nitro-, ACN-049127, MCULE-6294648821, KS-0000107D, AS-46156, BP-13097, LS-13269, DB-048647, TC-168302, FT-0634865, I14-62305, C8H5FN2O2, C8-H5-F-N2-O2, CID18945,

Complexity	242
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.034g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	180.138g/mol
Monoisotopic Mass	180.034g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	69.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H312-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P304+P340-P405-P501
UN Code	UN 2811

Certificate of Analysis

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