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Methyl 6-bromohexanoate

CAT: 0127-OR2002-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR2002-01Size:25 g
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CAS Number
14273-90-6
Synonyms
Methyl 6-bromocaproate
MDL Number
MFCD00187528
Purity
98%
Smiles
COC(=O)CCCCCBr

Chemical Information

Methyl 6-Bromohexanoate
CAS Number14273-90-6
PubChem CID4170292
IUPAC Namemethyl 6-bromohexanoate
Molecular FormulaC7H13BrO2
Molecular Weight209.08
XLogP1.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count10
Formal Charge0
Complexity93
SMILES
COC(=O)CCCCCBr
InChI
InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
KYLVAMSNNZMHSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 6-Bromohexanoate
CAS: 14273-90-6
CID: 4170292
Formula: C7H13BrO2
MW: 209.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.08
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass208.00989
Monoisotopic Mass208.00989
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity93.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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