Methyl (2,4-dinitrophenyl) acetate

CAT: 0926-FM131241Size: 5000 mgDry Ice: NoHazardous: No

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CAT#:0926-FM131241Size:5000 mg

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CAS Number

58605-12-2

Synonyms

Benzeneacetic acid, 2,4-dinitro-, methyl ester

MDL Number

MFCD00047704

Smiles

COC (=O) CC1=C (C=C (C=C1) [N+] (=O) [O-]) [N+] (=O) [O-]

Molecular Formula

C9H8N2O6

Molecular Weight

240.17 g/mol

Controlled

Chemical Information

Methyl 2-(2,4-dinitrophenyl)acetate

CAS Number	58605-12-2
PubChem CID	286146
IUPAC Name	methyl 2-(2,4-dinitrophenyl)acetate
Molecular Formula	C9H8N2O6
Molecular Weight	240.17
XLogP	1.4
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	320

SMILES

COC(=O)CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O6/c1-17-9(12)4-6-2-3-7(10(13)14)5-8(6)11(15)16/h2-3,5H,4H2,1H3

InChIKey

HTANURMJHZJJSO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58605-12-2

CID: 286146

Formula: C9H8N2O6

MW: 240.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.17
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	240.03823598
Monoisotopic Mass	240.03823598
Topological Polar Surface Area	118 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
EAA23227-01	2,4-dinitrophenyl acetate
FD15365-01	2,4-Dinitrophenyl butyrate
ZDA36295-01	Methyl 2- (4-aminobenzenesulfonamido) acetate
BJA39821-01	Methyl 2- (4-aminobenzenesulfonyl) acetate
BJA39671-01	Methyl 2- (4-fluorobenzenesulfonyl) acetate
ACA39765-01	Methyl 2- (4-bromobenzenesulfonyl) acetate
UNA30737-01	Methyl 2- (4-methylcyclohexyl) acetate
ZDA18313-01	Methyl 2- (4-hydroxycyclohexyl) acetate
NCA21600-01	Methyl 2- (4-bromobenzenesulfinyl) acetate
QAA44625-01	Methyl 2- (4-chlorobenzenesulfonyl) acetate

Catalog	Name
454741-01	Methyl 2- (4-fluorophenyl) acetate
JH595668	Methyl 2- (4-formylphenyl) acetate
OR1047593-01	Methyl 2- (4-benzoylphenoxy) acetate
PC1001608-01	Methyl 2- (4-fluorophenoxy) acetate
OR1064843-01	Methyl 2- (4-isothiocyanatophenyl) acetate
OR1078236	4-Methyl-2-pentyl Acetate
OR74634-01	Methyl 2- (4-chlorophenoxy) acetate
OR90150-01	Methyl 2- (4-iodophenyl) acetate
sc-311384A	Methyl 2- (4-hydroxyphenoxy) acetate
OR1038802-01	Methyl 2- (4-butoxyphenyl) acetate