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2-Chloro-6-nitrotoluene

CAT: 0931-T20277-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T20277-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83-42-1
Target
Others
Related Pathways
Others
Bioactivity
2-Chloro-6-nitrotoluene is an agent of biochemical.
Smiles
Cc1c(Cl)cccc1[N+]([O-])=O
Molecular Formula
C7H6ClNO2
Molecular Weight
171.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Chloro-6-nitrotoluene

2-chloro-6-nitrotoluene is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 C) solid. It is a volatile organic compound, a nitrotoluene and a member of monochlorobenzenes.

CAS Number83-42-1
PubChem CID6740
IUPAC Name1-chloro-2-methyl-3-nitrobenzene
Molecular FormulaC7H6ClNO2
Molecular Weight171.58
XLogP3.1
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=CC=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
InChIKey
XCSNRORTQRKCHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-6-nitrotoluene
CAS: 83-42-1
CID: 6740
Formula: C7H6ClNO2
MW: 171.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.58
XLogP33.1
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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