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3,6-Dimethyl-2-nitrophenol

CAT: 0013-GTR19258060-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258060-01Size:1 mg
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Description
3,6-Dimethyl-2-nitrophenol (CHEM046341) is an organic compound that belongs to the class of chemicals known as nitrophenols, which are characterized by a phenolic ring structure substituted with both methyl groups and a nitro functional group.
CAS Number
71608-10-1
Purity
99.67% (May vary between batches)
Smiles
O=[N+] (C1=C (C (C) =CC=C1C) O) [O-]
Molecular Formula
C8H9NO3
Molecular Weight
167.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2,5-Dimethyl-6-nitrophenol
CAS Number71608-10-1
PubChem CID259651
IUPAC Name3,6-dimethyl-2-nitrophenol
Molecular FormulaC8H9NO3
Molecular Weight167.16
XLogP2.7
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity178
SMILES
CC1=C(C(=C(C=C1)C)O)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3
InChIKey
VIQHHRZADKSPIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethyl-6-nitrophenol
CAS: 71608-10-1
CID: 259651
Formula: C8H9NO3
MW: 167.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.16
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass167.058243149
Monoisotopic Mass167.058243149
Topological Polar Surface Area66.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity178
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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OR3032772,6-Dimethyl-3-nitrophenol
T207057-013,6-Dimethyl-2-nitrophenol
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OR92574-012,4-Dimethyl-3-nitrophenol
sc-4815402,3-Dimethyl-4-nitrophenol
OR21329-012,4-dichloro-3,5-dimethyl-6-nitrophenol
OR15362-Chloro-4,5-dimethyl-6-nitrophenol
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