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7-Bromoheptan-2-one

CAT: 0127-OR1054125Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1054125Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50775-02-5
MDL Number
MFCD20621204
Purity
95%
Smiles
CC(CCCCCBr)=O

Chemical Information

7-Bromoheptan-2-one
CAS Number50775-02-5
PubChem CID11194868
IUPAC Name7-bromoheptan-2-one
Molecular FormulaC7H13BrO
Molecular Weight193.08
XLogP1.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity81
SMILES
CC(=O)CCCCCBr
InChI
InChI=1S/C7H13BrO/c1-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
OBHYAAHXAGULJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Bromoheptan-2-one
CAS: 50775-02-5
CID: 11194868
Formula: C7H13BrO
MW: 193.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight193.08
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass192.01498
Monoisotopic Mass192.01498
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity81
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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