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2,4,6-Tribromophenyl Acetate

CAT: 0572-TRC-T772625-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T772625-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
607-95-4
Hazard Statement
Causes serious eye irritation.
Purity
>95% (HPLC)
Smiles
CC(=O)Oc1c(Br)cc(Br)cc1Br
Molecular Formula
C8 H5 Br3 O2
Molecular Weight
372.84
InChI
InChI=1S/C8H5Br3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
Additionnal Information
IUPAC name: (2,4,6-tribromophenyl) acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,4,6-Tribromophenyl acetate
CAS Number607-95-4
PubChem CID69094
IUPAC Name(2,4,6-tribromophenyl) acetate
Molecular FormulaC8H5Br3O2
Molecular Weight372.84
XLogP3.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
CC(=O)OC1=C(C=C(C=C1Br)Br)Br
InChI
InChI=1S/C8H5Br3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey
SLENHFBXWIEZCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,6-Tribromophenyl acetate
CAS: 607-95-4
CID: 69094
Formula: C8H5Br3O2
MW: 372.84
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.84
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass371.78192
Monoisotopic Mass369.78397
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
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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