4-Methyl-2-nitroanisole

CAT: 0127-OR40113-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR40113-01Size:5 g

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CAS Number

119-10-8

Synonyms

4-Methoxy-3-nitrotoluene, 2-Methoxy-5-methylnitrobenzene, 1-Methoxy-4-methyl-2-nitrobenzene

MDL Number

MFCD00024540

Purity

98%

Smiles

COc1ccc(C)cc1[N+](=O)[O-]

Chemical Information

1-Methoxy-4-methyl-2-nitrobenzene

CAS Number	119-10-8
PubChem CID	67058
IUPAC Name	1-methoxy-4-methyl-2-nitrobenzene
Molecular Formula	C8H9NO3
Molecular Weight	167.16
XLogP	2.1
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	166

SMILES

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

InChI

InChI=1S/C8H9NO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3

InChIKey

LGNMURXRPLMVJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119-10-8

CID: 67058

Formula: C8H9NO3

MW: 167.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.16
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	167.058243149
Monoisotopic Mass	167.058243149
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	166
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