Methyl 2,4-Dibromobutanoate

CAT: 0127-OR1028982-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1028982-01Size:5 g

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CAS Number

29547-04-4

Synonyms

Methyl 2,4-dibromobutanoate

Purity

99%

Smiles

COC(=O)C(CCBr)Br

Chemical Information

Methyl 2,4-dibromobutanoate

CAS Number	29547-04-4
PubChem CID	296716
IUPAC Name	methyl 2,4-dibromobutanoate
Molecular Formula	C5H8Br2O2
Molecular Weight	259.92
XLogP	2.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	95

SMILES

COC(=O)C(CCBr)Br

InChI

InChI=1S/C5H8Br2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3H2,1H3

InChIKey

DQHIGEQXJBMKKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29547-04-4

CID: 296716

Formula: C5H8Br2O2

MW: 259.92

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.92
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	259.88706
Monoisotopic Mass	257.88910
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	95
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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