5-Methyl-2-nitroanisole

CAT: 0024-sc-239056Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-239056Size:5 g

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CAS Number

38512-82-2

Chemical Information

5-Methyl-2-nitroanisole

CAS Number	38512-82-2
PubChem CID	97455
IUPAC Name	2-methoxy-4-methyl-1-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)[N+](=O)[O-])OC

InChI

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

InChIKey

XCOUVPWGTSKINY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 38512-82-2

CID: 97455

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