Methyl 2-bromo-4-hydroxy-5-nitrobenzoate

CAT: 0127-OR1060408-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1060408-01Size:100 mg

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CAS Number

1642794-76-0

Purity

98%

Smiles

O=C(OC)C1=CC([N+]([O-])=O)=C(O)C=C1Br

Chemical Information

Methyl 2-bromo-4-hydroxy-5-nitrobenzoate

CAS Number	1642794-76-0
PubChem CID	117784947
IUPAC Name	methyl 2-bromo-4-hydroxy-5-nitrobenzoate
Molecular Formula	C8H6BrNO5
Molecular Weight	276.04
XLogP	2.5
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	266

SMILES

COC(=O)C1=CC(=C(C=C1Br)O)[N+](=O)[O-]

InChI

InChI=1S/C8H6BrNO5/c1-15-8(12)4-2-6(10(13)14)7(11)3-5(4)9/h2-3,11H,1H3

InChIKey

POWDQMPFBJTUDD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1642794-76-0

CID: 117784947

Formula: C8H6BrNO5

MW: 276.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.04
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	274.94293
Monoisotopic Mass	274.94293
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	266
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
OR14142-01	Methyl 3-bromo-4-hydroxy-5-nitrobenzoate
OR2935-01	Methyl 5-bromo-2-hydroxy-3-nitrobenzoate
OR1102927-01	Methyl 2-bromo-4-methyl-5-nitrobenzoate
OR19509-01	Methyl 4-bromo-2-methyl-5-nitrobenzoate
OR86090-01	Methyl 4-hydroxy-3-methyl-5-nitrobenzoate
PC100164-01	Methyl 4-fluoro-5-hydroxy-2-nitrobenzoate
PC53513-01	Methyl 2-fluoro-4-hydroxy-5-nitrobenzoate
OR52915-01	Methyl 5-hydroxy-2-nitrobenzoate
PC1005981	Methyl 4-fluoro-2-hydroxy-5-nitrobenzoate
PC100565-01	Methyl 2-fluoro-5-hydroxy-4-nitrobenzoate

Catalog	Name
sc-263563	Methyl 3-bromo-4-hydroxy-5-nitrobenzoate
AL BF 0746-01	Methyl 5-bromo-2-hydroxy-3-nitrobenzoate
455726-01	Methyl 5-hydroxy-2-nitrobenzoate
RG-E140480-01	Methyl 2-hydroxy-4-nitrobenzoate
sc-269430	Methyl 2-hydroxy-5-nitrobenzoate
DHA75850-01	Methyl 4-hydroxy-2-nitrobenzoate
GYB96991-01	Methyl 4-chloro-2-hydroxy-5-nitrobenzoate
455667-01	Methyl 5-bromo-2-nitrobenzoate
283388-01	Methyl 2-bromo-5-nitrobenzoate
455526-01	Methyl 4-fluoro-5-hydroxy-2-nitrobenzoate