4-Nitro-o-xylene

CAT: 0127-OR350287Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

99-51-4

MDL Number

MFCD00007268

Purity

=95%

Smiles

Cc1ccc(cc1C)[N+](=O)[O-]

Chemical Information

4-Nitro-o-xylene

1,2-dimethyl-4-nitrobenzene appears as yellow prisms or yellow crystalline solid. (NTP, 1992)

CAS Number	99-51-4
PubChem CID	7440
IUPAC Name	1,2-dimethyl-4-nitrobenzene
Molecular Formula	C8H9NO2
Molecular Weight	151.16
XLogP	2.9
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	153

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])C

InChI

InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3

InChIKey

HFZKOYWDLDYELC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-51-4

CID: 7440

Formula: C8H9NO2

MW: 151.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.16
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	151.063328530
Monoisotopic Mass	151.063328530
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	153
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR350286-01	3-Nitro-o-xylene
OR1077924	4-Nitro-alpha, alpha, alpha', alpha'-tetrabromo-o-xylene
OR1011677-01	4-Tert-Butyl-O-Xylene
OR1025118-01	α, α, α′, α′-Tetrabromo-O-Xylene
SV1121	O-Xylene, glass distilled
OR937419-01	N-Methyl-4-nitro-o-toluidine
OR470856	3-Bromo-6- (methoxymethoxy) -o-xylene
PC1004712-01	O-[4-Nitro-2- (trifluoromethyl) phenyl]hydroxylamine
OR1098309-01	2-chloro-4-nitro-1- (o-tolyloxy) benzene
OR1099694-01	2-Methyl-1-nitro-4- (o-tolyloxy) benzene

Catalog	Name
RG-E141459-01	4-Nitro-o-xylene
N13120-01	4-Nitro-o-xylene 99%
sc-488283	4-Nitro-α, α, α', α'-tetrabromo-o-xylene
sc-322532	3-Fluoro-4-nitro-o-xylene
N13110-01	3-Nitro-o-xylene 97%
sc-281356	3-Fluoro-6-nitro-o-xylene
sc-284233	4-Fluoro-o-xylene
sc-473747	α, α, α', α',4-Pentabromo-o-xylene
AAA61560	4-Chloro-o-xylene
abx180009-01	4-Bromo-O-xylene