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3-Ketocarbofuran

CAT: 0572-TRC-K181650-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-K181650-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16709-30-1
Synonyms
3-Ketocarbofuran
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CNC(=O)Oc1cccc2C(=O)C(C)(C)Oc12
Molecular Formula
C12 H13 N O4
Molecular Weight
235.24
InChI
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
Additionnal Information
IUPAC name: (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Ketocarbofuran

3-Oxo-carbofuran is a member of benzofurans.

CAS Number16709-30-1
PubChem CID27999
IUPAC Name(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
Molecular FormulaC12H13NO4
Molecular Weight235.24
XLogP1.8
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity339
SMILES
CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C
InChI
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKey
WXNZYYXXILQTKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ketocarbofuran
CAS: 16709-30-1
CID: 27999
Formula: C12H13NO4
MW: 235.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.24
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass235.08445790
Monoisotopic Mass235.08445790
Topological Polar Surface Area64.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity339
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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