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4-Nitrocumene

CAT: 0013-GTR19254809-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254809-02Size:5 mg
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Description
4-Nitrocumene is an aromatic compound with a high nitro content, widely used in biochemical experiments and drug synthesis research.
CAS Number
1817-47-6
Purity
99.36% (May vary between batches)
Smiles
CC (C) C (C=C1) =CC=C1[N+] ([O-]) =O
Molecular Formula
C9H11NO2
Molecular Weight
165.19
Storage Conditions
Pure form: -20°C for 3 years | In solvent: -80°C for 1 year
Notes
For research use only.

Chemical Information

4-Isopropylnitrobenzene
CAS Number1817-47-6
PubChem CID15749
IUPAC Name1-nitro-4-propan-2-ylbenzene
Molecular FormulaC9H11NO2
Molecular Weight165.19
XLogP3.5
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity154
SMILES
CC(C)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKey
JXMYUMNAEKRMIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Isopropylnitrobenzene
CAS: 1817-47-6
CID: 15749
Formula: C9H11NO2
MW: 165.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.19
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass165.078978594
Monoisotopic Mass165.078978594
Topological Polar Surface Area45.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity154
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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