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Fraxinellone

CAT: 0572-TRC-F764000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F764000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28808-62-0
Synonyms
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-; 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-; Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl- (8CI); (3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone; Fraxinellone
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1
Molecular Formula
C14 H16 O3
Molecular Weight
232.28
InChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
Additionnal Information
IUPAC name: (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Fraxinellone

Fraxinellone is a member of 2-benzofurans.

CAS Number28808-62-0
PubChem CID124039
IUPAC Name(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Molecular FormulaC14H16O3
Molecular Weight232.27
XLogP2.5
Topological Polar Surface Area39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity385
SMILES
CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
InChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
InChIKey
XYYAFLHHHZVPRN-GXTWGEPZSA-N
Chemical Structure
2D Structure
2D structure of Fraxinellone
CAS: 28808-62-0
CID: 124039
Formula: C14H16O3
MW: 232.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.27
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass232.109944368
Monoisotopic Mass232.109944368
Topological Polar Surface Area39.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
SM5008-100mgFraxinellone
A13918-50Fraxinellone 50mg
A13918-10Fraxinellone 10mg
A13918-5Fraxinellone 5mg
371448Fraxinellone discontinued
A13918-100Fraxinellone 100mg
HY-N0242R-01Fraxinellone (Standard)

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