AG00EIME

58966-27-1 | 1-(2-METHYL-5-NITRO-PHENYL)-ETHANONE

AG00EIME

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CAS Number	58966-27-1
Catalog Number	AG00EIME(AGN-PC-02VJ1W)
Chemical Name	1-(2-METHYL-5-NITRO-PHENYL)-ETHANONE
IUPAC Name	1-(2-methyl-5-nitrophenyl)ethanone
InChI	InChI=1S/C9H9NO3/c1-6-3-4-8(10(12)13)5-9(6)7(2)11/h3-5H,1-2H3
InChI Key	GOECEMHOAOBUEA-UHFFFAOYSA-N
MDL Number	MFCD00866083
Molecular Formula	C9H9NO3
Molecular Weight	179.1727
SMILES	CC(C1=CC([N+]([O-])=O)=CC=C1C)=O
Synonyms	58966-27-1, 1-(2-METHYL-5-NITROPHENYL)ETHANONE, 1-(2-methyl-5-nitrophenyl)ethan-1-one, 2'-methyl-5'-nitro-acetophenone, 1-(2-Methyl-5-nitro-phenyl)-ethanone, Ethanone, 1-(2-methyl-5-nitrophenyl)-, ETH048, SCHEMBL6554357, DTXSID10608773, GOECEMHOAOBUEA-UHFFFAOYSA-N, 1-acetyl-2-methyl-5-nitrobenzene, MFCD09878458, STL220573, ZINC68590403, 1-(2-methyl-5-nitro-phenyl)ethanone, AKOS006280813, MCULE-9092929818, NE58668, AN-39656, ST45244394, EN300-76015, 966M271, Z1250132722,

Complexity	221
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.058g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	179.175g/mol
Monoisotopic Mass	179.058g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	62.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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