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2-Bromo-3'-methoxyacetophenone-13CD3

CAT: 0572-TRC-B684802-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B684802-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329616-33-2
Synonyms
3'-Methoxyphenacyl-13CD3 Bromide; 2-Bromo-1-(3-methoxyphenyl)ethanone-13CD3; 3-Methoxyphenacyl-13CD3 Bromide; NSC 405833-13CD3;
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN1759; Packing Group: II
Smiles
[2H][13C]([2H])([2H])Oc1cccc(c1)C(=O)CBr
Molecular Formula
C813CH6D3BrO2
Molecular Weight
233.08
Shipping Conditions
Room Temperature

Chemical Information

2-Bromo-3'-methoxyacetophenone-13CD3
CAS Number1329616-33-2
PubChem CID71314254
IUPAC Name2-bromo-1-[3-(trideuterio(113C)methoxy)phenyl]ethanone
Molecular FormulaC9H9BrO2
Molecular Weight233.08
XLogP2.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity159
SMILES
[2H][13C]([2H])([2H])OC1=CC=CC(=C1)C(=O)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3/i1+1D3
InChIKey
IOOHBIFQNQQUFI-KQORAOOSSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-3'-methoxyacetophenone-13CD3
CAS: 1329616-33-2
CID: 71314254
Formula: C9H9BrO2
MW: 233.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.08
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass232.00078
Monoisotopic Mass232.00078
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity159
Isotope Atom Count4
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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