Methyl 4-hydroxy-3-nitrobenzoate

CAT: 0127-OR110386-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR110386-01Size:25 g

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CAS Number

99-42-3

Synonyms

4- (Methoxycarbonyl) -2-nitrophenol, 2-Hydroxy-5- (methoxycarbonyl) nitrobenzene

MDL Number

MFCD00014695

Purity

98%

Smiles

COC(=O)c1ccc(O)c(c1)[N+](=O)[O-]

Chemical Information

Benzoic acid, 4-hydroxy-3-nitro-, methyl ester

CAS Number	99-42-3
PubChem CID	66835
IUPAC Name	methyl 4-hydroxy-3-nitrobenzoate
Molecular Formula	C8H7NO5
Molecular Weight	197.14
XLogP	1.7
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	236

SMILES

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

InChI

InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3

InChIKey

GNCWCTBHZCBXGL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-42-3

CID: 66835

Formula: C8H7NO5

MW: 197.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.14
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	197.03242232
Monoisotopic Mass	197.03242232
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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
OR14421-01	Methyl 3-hydroxy-4-nitrobenzoate
OR86090-01	Methyl 4-hydroxy-3-methyl-5-nitrobenzoate
OR18576-01	Methyl 2-hydroxy-4-nitrobenzoate
OR87362-01	Methyl 4-hydroxy-2-nitrobenzoate
OR84644-01	Methyl 3-chloro-4-hydroxy-5-nitrobenzoate
OR1036063-01	Methyl 4-chloro-3-hydroxy-5-nitrobenzoate
PC101455-01	Methyl 4-fluoro-2-hydroxy-3-nitrobenzoate
OR40042-01	Methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
PC502068-01	Methyl 3-fluoro-4-hydroxy-5-nitrobenzoate
OR1032736-01	Methyl 4-hydroxy-3-iodo-5-nitrobenzoate

Catalog	Name
FM71302-01	Methyl 4-hydroxy-3-nitrobenzoate
FM71199-01	Methyl 3-hydroxy-4-nitrobenzoate
M20373	Methyl-4-hydroxy-3-nitrobenzoate 97%
M20370-01	Methyl 3-hydroxy-4-nitrobenzoate 97%
RG-E140480-01	Methyl 2-hydroxy-4-nitrobenzoate
DHA75850-01	Methyl 4-hydroxy-2-nitrobenzoate
283079-01	Methyl 2-hydroxy-3-nitrobenzoate
455261-01	Methyl 3-Hydroxy-5-nitrobenzoate
455255-01	Methyl 3-hydroxy-2-nitrobenzoate
FHA03112-01	Methyl 4-chloro-3-hydroxy-5-nitrobenzoate