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3,7-Dibromophthalide

CAT: 0127-OR400370Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR400370Size:1 Each
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CAS Number
1379356-37-2
MDL Number
MFCD18251671
Purity
=95%
Smiles
BrC1OC(=O)c2c(Br)cccc12

Chemical Information

3,7-Dibromophthalide
CAS Number1379356-37-2
PubChem CID122199568
IUPAC Name3,7-dibromo-3H-2-benzofuran-1-one
Molecular FormulaC8H4Br2O2
Molecular Weight291.92
XLogP2.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity207
SMILES
C1=CC2=C(C(=C1)Br)C(=O)OC2Br
InChI
InChI=1S/C8H4Br2O2/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,7H
InChIKey
VTFWVULRNNIEBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dibromophthalide
CAS: 1379356-37-2
CID: 122199568
Formula: C8H4Br2O2
MW: 291.92
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight291.92
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass291.85576
Monoisotopic Mass289.85780
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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