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1,2-Dichloro-4-Nitrobenzene

CAT: 0572-TRC-D435535-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D435535-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99-54-7
Synonyms
1,2-Dichloro-4-nitrobenzene; 1-Nitro-3,4-dichlorobenzene; 3,4-Dichloronitrobenzene; DCNB; NSC 6295; NSC 99806
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccc(Cl)c(Cl)c1
Molecular Formula
C6 H3 Cl2 N O2
Molecular Weight
192
InChI
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
Additionnal Information
IUPAC name: 1,2-dichloro-4-nitrobenzene
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1,2-Dichloro-4-nitrobenzene

3,4-dichloronitrobenzene appears as colorless crystals or light beige solid. (NTP, 1992)

CAS Number99-54-7
PubChem CID7443
IUPAC Name1,2-dichloro-4-nitrobenzene
Molecular FormulaC6H3Cl2NO2
Molecular Weight192.00
XLogP3.1
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity159
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey
NTBYINQTYWZXLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dichloro-4-nitrobenzene
CAS: 99-54-7
CID: 7443
Formula: C6H3Cl2NO2
MW: 192.00
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.00
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass190.9540837
Monoisotopic Mass190.9540837
Topological Polar Surface Area45.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity159
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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