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7-Bromochroman-2-one

CAT: 0127-OR93294-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR93294-01Size:100 mg
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CAS Number
1206905-48-7
MDL Number
MFCD08144066
Purity
98%
Smiles
O=C1CCC2=CC=C(Br)C=C2O1

Chemical Information

7-Bromochroman-2-one
CAS Number1206905-48-7
PubChem CID20083251
IUPAC Name7-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=CC(=C2)Br
InChI
InChI=1S/C9H7BrO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1,3,5H,2,4H2
InChIKey
DFCPFOHVVSSCNZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Bromochroman-2-one
CAS: 1206905-48-7
CID: 20083251
Formula: C9H7BrO2
MW: 227.05
Interactive 3D Structure
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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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