1- (2-Methoxyphenyl) -2-nitroethane

CAT: 0926-FM67170-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FM67170-01Size:1 g

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CAS Number

3316-24-3

MDL Number

MFCD00070647

Smiles

COC1=CC=CC=C1/C=C/[N+] (=O) [O-]

Molecular Formula

C9H9NO3

Molecular Weight

179.17 g/mol

Controlled

Chemical Information

2-Methoxy-beta-nitrostyrene

CAS Number	3316-24-3
PubChem CID	710669
IUPAC Name	1-methoxy-2-[(E)-2-nitroethenyl]benzene
Molecular Formula	C9H9NO3
Molecular Weight	179.17
XLogP	2.1
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	198

SMILES

COC1=CC=CC=C1/C=C/[N+](=O)[O-]

InChI

InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3/b7-6+

InChIKey

FVKSRNVYJXQCLK-VOTSOKGWSA-N

Chemical Structure

2D Structure

CAS: 3316-24-3

CID: 710669

Formula: C9H9NO3

MW: 179.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.17
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	179.058243149
Monoisotopic Mass	179.058243149
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	198
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FM66414-01	1- (3-Methoxyphenyl) -2-nitroethane
FH67363-01	1- (3-Hydroxy-4-methoxyphenyl) -2-nitroethane
FP69890-01	1- (Phenyl) 2-nitroethane
KAA52456-01	1-Bromo-2-nitroethane
FC66733-01	1- (2-Carboxyphenyl) -2-nitroethane
FD69947-01	1- (2,5-Dimethoxyphenyl) -2-nitroethane
FA65982-01	1- (4-Aminophenyl) -2-nitroethane
UYB80204-01	Nitroethane-2,2,2-d3
FD66752-01	(1- (4-Diethylamino) phenyl) -2-nitroethane
FH67441-01	1- (4-Hydroxy-3-methoxyphenyl) -2-nitroethene

Catalog	Name
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P228085	1-(Phenyl) 2-nitroethane
OR321286	1,1-Diethoxy-2-nitroethane
OR1085485-01	2- (2-Methoxyphenyl) thiophene
OR912775-01	2- (2-Methoxyphenyl) glycine
OR84996-01	2- (2-Methoxyphenyl) piperazine
OR78493-01	2- (2-Methoxyphenyl) -2-methylpropanenitrile
OR1057554-01	2- (2-Methoxyphenyl) furan
OR902855-01	2- (2-Methoxyphenyl) piperidine