1-Naphthyl 3,5-dinitrobenzoate

CAT: 0127-BUP02689-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02689-01Size:5 mg

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CAS Number

93261-39-3

Synonyms

JMC-4

Purity

=95%

Smiles

O(C(=O)C1=CC(N(=O)=O)=CC(N(=O)=O)=C1)C=2C3=C(C=CC2)C=CC=C3

Chemical Information

1-Naphthyl 3,5-dinitrobenzoate

CAS Number	93261-39-3
PubChem CID	1822643
IUPAC Name	naphthalen-1-yl 3,5-dinitrobenzoate
Molecular Formula	C17H10N2O6
Molecular Weight	338.27
XLogP	4.1
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	506

SMILES

C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H

InChIKey

WYKPSINHJUWDHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 93261-39-3

CID: 1822643

Formula: C17H10N2O6

MW: 338.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.27
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	338.05388604
Monoisotopic Mass	338.05388604
Topological Polar Surface Area	118 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	506
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
OR1026978-01	Ethyl 3,5-Dinitrobenzoate
OR1013812-01	Methyl 3,5-dinitrobenzoate
OR1032091-01	Tert-Butyl 3,5-dinitrobenzoate
OR27566	Methyl 2-chloro-3,5-dinitrobenzoate
OR52919-01	Methyl 2-bromo-3,5-dinitrobenzoate
OR305012	Methyl 2- (bromomethyl) -3,5-dinitrobenzoate
OR1054513	Isobutyl 4-chloro-3,5-dinitrobenzoate
OR96188-01	Methyl 2-methyl-3,5-dinitrobenzoate
OR92470-01	1,3,5-Tri (1-naphthyl) benzene
OR1028472-01	3,5-Diphenyl-1- (1-Naphthyl) Formazan

Catalog	Name
C3794-5	1-Naphthyl 3,5-dinitrobenzoate
sc-236754	(S) - (+) -1-Phenylethyl 3,5-dinitrobenzoate
sc-236542	(R) - (-) -1-Phenylethyl 3,5-dinitrobenzoate
sc-338356	Naphthyl-1,3,5-trisulfonic acid
sc-486134	3,5-Diphenyl-1- (1-naphthyl) formazan
TRC-T886308-50MG	1,3,5-Tri(1-naphthyl)benzene
sc-272811	1- (1-naphthyl) -5-oxopyrrolidine-3-carboxylic acid
TRC-F595532-50MG	1-(4-Fluorophenoxy-d4)-2-(3,5-dinitrobenzoate)3-butyn-2-ol
FN131372-01	(5-Nitro-1-naphthyl) amine
sc-491396	1- (4-Fluorophenoxy-d4) -2- (3,5-dinitrobenzoate) 3-butyn-2-ol