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4-Methylphenylnitropropene

CAT: 0926-FM66640-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FM66640-02Size:5 g
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CAS Number
52287-56-6
Synonyms
1-Methyl-4- ((E) -3-nitroprop-1-enyl) benzene
MDL Number
MFCD00024817
Smiles
CC1=CC=C (C=C1) /C=C (\C) /[N+] (=O) [O-]
Molecular Formula
C10H11NO2
Molecular Weight
177.2 g/mol
Controlled
No

Chemical Information

4-Methyl-beta-methyl-beta-nitrostyrene

See also: Beta,4-dimethyl-beta-nitrostyrene (annotation moved to).

CAS Number52287-56-6
PubChem CID684271
IUPAC Name1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene
Molecular FormulaC10H11NO2
Molecular Weight177.20
XLogP2.9
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity209
SMILES
CC1=CC=C(C=C1)/C=C(\C)/[N+](=O)[O-]
InChI
InChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
InChIKey
JEKFDNFWPBWEKO-VQHVLOKHSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-beta-methyl-beta-nitrostyrene
CAS: 52287-56-6
CID: 684271
Formula: C10H11NO2
MW: 177.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.20
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass177.078978594
Monoisotopic Mass177.078978594
Topological Polar Surface Area45.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity209
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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