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1-Chloro-2,4-dinitrobenzene

CAT: 0572-TRC-C365860-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C365860-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
97-00-7
Hazard Statement
Toxic if swallowed; UN number: UN3441; Packing Group: II
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccc(Cl)c(c1)[N+](=O)[O-]
Molecular Formula
C6 H3 Cl N2 O4
Molecular Weight
202.55
InChI
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Additionnal Information
IUPAC name: 1-chloro-2,4-dinitrobenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Chloro-2,4-Dinitrobenzene

1-chloro-2,4-dinitrobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as a sensitiser, an allergen and an epitope. It is a C-nitro compound and a member of monochlorobenzenes.

CAS Number97-00-7
PubChem CID6
IUPAC Name1-chloro-2,4-dinitrobenzene
Molecular FormulaC6H3ClN2O4
Molecular Weight202.55
XLogP2.3
Topological Polar Surface Area91.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity224
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Chloro-2,4-Dinitrobenzene
CAS: 97-00-7
CID: 6
Formula: C6H3ClN2O4
MW: 202.55
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.55
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass201.9781343
Monoisotopic Mass201.9781343
Topological Polar Surface Area91.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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