Methyl 4-nitro-2-methylbenzoate

CAT: 0127-OR315322-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR315322-01Size:5 g

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CAS Number

62621-09-4

MDL Number

MFCD03618407

Purity

98%

Smiles

COC(=O)c1ccc(cc1C)[N+](=O)[O-]

Chemical Information

Methyl 2-methyl-4-nitrobenzoate

CAS Number	62621-09-4
PubChem CID	15088700
IUPAC Name	methyl 2-methyl-4-nitrobenzoate
Molecular Formula	C9H9NO4
Molecular Weight	195.17
XLogP	2
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	235

SMILES

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

InChI

InChI=1S/C9H9NO4/c1-6-5-7(10(12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3

InChIKey

JJHCLPDHYBSSHC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62621-09-4

CID: 15088700

Formula: C9H9NO4

MW: 195.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.17
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	195.05315777
Monoisotopic Mass	195.05315777
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	235
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
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OR907520-01	Methyl 2-chloro-4-methylbenzoate
OR401071	Methyl 4-acetyl-2-methylbenzoate
OR401076	Methyl 4- (bromoacetyl) -2-methylbenzoate
OR1080153-01	Methyl 4-ethoxy-2-methylbenzoate
OR1094878	Methyl 4-cyclopropyl-2-methylbenzoate
OR1013796-01	Methyl 2-cyano-4-methylbenzoate
OR1013828-01	Methyl 4- (Bromomethyl) -2-Methylbenzoate

Catalog	Name
283490-01	Methyl 5-nitro-2-methylbenzoate
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ZWB04629-01	Methyl 4- (chloromethyl) -2-methylbenzoate