Methyl 2-bromobutyrate

CAT: 0127-OR8824-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR8824-01Size:100 g

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CAS Number

3196-15-4

MDL Number

MFCD00009666

Purity

98%

Smiles

CCC(Br)C(=O)OC

Chemical Information

Butanoic acid, 2-bromo-, methyl ester

CAS Number	3196-15-4
PubChem CID	95577
IUPAC Name	methyl 2-bromobutanoate
Molecular Formula	C5H9BrO2
Molecular Weight	181.03
XLogP	1.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	82

SMILES

CCC(C(=O)OC)Br

InChI

InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3

InChIKey

UFQQDNMQADCHGH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3196-15-4

CID: 95577

Formula: C5H9BrO2

MW: 181.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.03
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	179.97859
Monoisotopic Mass	179.97859
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	82.5
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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Catalog	Name
sc-235667	Methyl 2-bromobutyrate
sc-279387	Methyl 4-bromobutyrate
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