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4-methyl-2,5-dinitrophenol

CAT: 0572-TRC-M342690-2MGSize: 2 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M342690-2MGSize:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20294-52-4
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cc1cc(c(O)cc1[N+](=O)[O-])[N+](=O)[O-]
Molecular Formula
C7H6N2O5
Molecular Weight
198.13
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

4-Methyl-2,5-dinitrophenol
CAS Number20294-52-4
PubChem CID13765585
IUPAC Name4-methyl-2,5-dinitrophenol
Molecular FormulaC7H6N2O5
Molecular Weight198.13
XLogP2.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity245
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-4-2-6(9(13)14)7(10)3-5(4)8(11)12/h2-3,10H,1H3
InChIKey
KBKKXHQMXZFCLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-2,5-dinitrophenol
CAS: 20294-52-4
CID: 13765585
Formula: C7H6N2O5
MW: 198.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.13
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass198.02767130
Monoisotopic Mass198.02767130
Topological Polar Surface Area112 Ų
Heavy Atom Count14
Formal Charge0
Complexity245
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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