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3-Chlorocoumarin

CAT: 0127-OR345156Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR345156Size:1 g
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CAS Number
92-45-5
MDL Number
MFCD00024073
Purity
98%
Smiles
ClC1=Cc2ccccc2OC1=O

Chemical Information

3-Chlorocoumarin
CAS Number92-45-5
PubChem CID96133
IUPAC Name3-chlorochromen-2-one
Molecular FormulaC9H5ClO2
Molecular Weight180.59
XLogP2.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity235
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)Cl
InChI
InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
InChIKey
CKCOPMSBJBNBCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chlorocoumarin
CAS: 92-45-5
CID: 96133
Formula: C9H5ClO2
MW: 180.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.59
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass179.9978071
Monoisotopic Mass179.9978071
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity235
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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