Ethyl 4-bromonicotinate hydrobromide

CAT: 0127-OR1088829Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1088829Size:1 g

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CAS Number

2586126-96-5

MDL Number

MFCD32902711

Purity

95%

Smiles

C1cncc (c1Br) C (=O) OCC.Br

Chemical Information

Ethyl 4-bromonicotinate hydrobromide

CAS Number	2586126-96-5
PubChem CID	162421177
IUPAC Name	ethyl 4-bromopyridine-3-carboxylate;hydrobromide
Molecular Formula	C8H9Br2NO2
Molecular Weight	310.97
Topological Polar Surface Area	39.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	163

SMILES

CCOC(=O)C1=C(C=CN=C1)Br.Br

InChI

InChI=1S/C8H8BrNO2.BrH/c1-2-12-8(11)6-5-10-4-3-7(6)9;/h3-5H,2H2,1H3;1H

InChIKey

RCQWHTLDZJIQMO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2586126-96-5

CID: 162421177

Formula: C8H9Br2NO2

MW: 310.97

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.97
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	310.89795
Monoisotopic Mass	308.90000
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	163
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	2
Compound Is Canonicalized	Yes

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