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1,1-Dimethylethyl Nitrite (~90%)

CAT: 0572-TRC-D474730-25GSize: 25 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D474730-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
540-80-7
Hazard Statement
Highly flammable liquid and vapour; UN number: UN2351; Packing Group: II
Purity
>95% (GC)
Smiles
CC(C)(C)ON=O
Molecular Formula
C4 H9 N O2
Molecular Weight
103.12
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
Additionnal Information
IUPAC name: tert-butyl nitrite
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tert-Butyl nitrite
CAS Number540-80-7
PubChem CID10906
IUPAC Nametert-butyl nitrite
Molecular FormulaC4H9NO2
Molecular Weight103.12
XLogP1
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity64
SMILES
CC(C)(C)ON=O
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-Butyl nitrite
CAS: 540-80-7
CID: 10906
Formula: C4H9NO2
MW: 103.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight103.12
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass103.063328530
Monoisotopic Mass103.063328530
Topological Polar Surface Area38.7 Ų
Heavy Atom Count7
Formal Charge0
Complexity64.6
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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