Methyl 3,5-dinitrobenzoate

CAT: 0127-OR1013812-04Size: 2.5 KgDry Ice: NoHazardous: No

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CAT#:0127-OR1013812-04Size:2.5 Kg

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CAS Number

2702-58-1

MDL Number

MFCD00017016

Purity

98%

Smiles

O=C(OC)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1

Chemical Information

Methyl 3,5-dinitrobenzoate

CAS Number	2702-58-1
PubChem CID	222067
IUPAC Name	methyl 3,5-dinitrobenzoate
Molecular Formula	C8H6N2O6
Molecular Weight	226.14
XLogP	1.8
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	285

SMILES

COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

InChIKey

POGCCFLNFPIIGW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2702-58-1

CID: 222067

Formula: C8H6N2O6

MW: 226.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.14
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	226.02258592
Monoisotopic Mass	226.02258592
Topological Polar Surface Area	118 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	285
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
OR27566	Methyl 2-chloro-3,5-dinitrobenzoate
OR52919-01	Methyl 2-bromo-3,5-dinitrobenzoate
OR305012	Methyl 2- (bromomethyl) -3,5-dinitrobenzoate
OR303573	Methyl 3,4-dinitrobenzoate
OR1026978-01	Ethyl 3,5-Dinitrobenzoate
OR1032091-01	Tert-Butyl 3,5-dinitrobenzoate
OR471105	Methyl 2,6-Dinitrobenzoate
BUP02689-01	1-Naphthyl 3,5-dinitrobenzoate
OR1054513	Isobutyl 4-chloro-3,5-dinitrobenzoate
OR471104	Methyl 4-Chloro-2,6-dinitrobenzoate

Catalog	Name
FM58879-01	Methyl 3,5-dinitrobenzoate
SPA94680-01	Methyl 2-fluoro-3,5-dinitrobenzoate
NBA10200-01	Methyl 2-methoxy-3,5-dinitrobenzoate
FM67720-01	Methyl 4-chloro-3,5-dinitrobenzoate
M14270-01	Methyl 4-chloro-3,5-dinitrobenzoate 97%
BAA14680-01	Methyl 2,6-dichloro-3,5-dinitrobenzoate
TRC-M293120-1G	Methyl 7-Deoxy-2,3,4-tris-O-(phenylmethyl)-L-glycero-alpha-D-gluco-heptopyranoside 3,5-Dinitrobenzoate
PAA98318-01	Methyl 3-methyl-5-oxohexanoate
HUA31123	Methyl 3-methyl-5-nitrobenzoate
239747-01	Methyl 5-methyl-3-isoxazolecarboxylate