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6-Bromochroman-2-one

CAT: 0127-OR75643-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR75643-01Size:5 g
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CAS Number
20921-00-0
MDL Number
MFCD13659375
Purity
96%
Smiles
BrC1=CC=C(O2)C(CCC2=O)=C1

Chemical Information

6-Bromochroman-2-one
CAS Number20921-00-0
PubChem CID266737
IUPAC Name6-bromo-3,4-dihydrochromen-2-one
Molecular FormulaC9H7BrO2
Molecular Weight227.05
XLogP2.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity193
SMILES
C1CC(=O)OC2=C1C=C(C=C2)Br
InChI
InChI=1S/C9H7BrO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h2-3,5H,1,4H2
InChIKey
FFZQWUVOIMYRKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Bromochroman-2-one
CAS: 20921-00-0
CID: 266737
Formula: C9H7BrO2
MW: 227.05
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight227.05
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass225.96294
Monoisotopic Mass225.96294
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity193
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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