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2-Chloro-4-nitrotoluene

CAT: 0572-TRC-C374880-10GSize: 10 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-C374880-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121-86-8
Hazard Statement
Toxic if inhaled; UN number: UN3457; Packing Group: III
Smiles
Cc1ccc(cc1Cl)[N+](=O)[O-]
Molecular Formula
C7 H6 Cl N O2
Molecular Weight
171.58
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
Additionnal Information
IUPAC name: 2-chloro-1-methyl-4-nitrobenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Chloro-4-nitrotoluene

2-chloro-4-nitrotoluene is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a nitrotoluene and a member of monochlorobenzenes.

CAS Number121-86-8
PubChem CID8491
IUPAC Name2-chloro-1-methyl-4-nitrobenzene
Molecular FormulaC7H6ClNO2
Molecular Weight171.58
XLogP3.4
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity157
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKey
LLYXJBROWQDVMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-4-nitrotoluene
CAS: 121-86-8
CID: 8491
Formula: C7H6ClNO2
MW: 171.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.58
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass171.0087061
Monoisotopic Mass171.0087061
Topological Polar Surface Area45.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity157
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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