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tert-Butyl Phosphorochloridate

CAT: 0572-TRC-B809348-1GSize: 1 gDry Ice: YesHazardous: No
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CAT#:0572-TRC-B809348-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56119-60-9
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3265; Packing Group: III
Smiles
CC(C)(C)OP(=O)(Cl)OC(C)(C)C
Molecular Formula
C8 H18 Cl O3 P
Molecular Weight
228.654
InChI
InChI=1S/C8H18ClO3P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3
Additionnal Information
IUPAC name: 2-[chloro-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methylpropane
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Di-tert-butyl phosphorochloridate
CAS Number56119-60-9
PubChem CID13442713
IUPAC Name2-[chloro-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methylpropane
Molecular FormulaC8H18ClO3P
Molecular Weight228.65
XLogP2.2
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity194
SMILES
CC(C)(C)OP(=O)(OC(C)(C)C)Cl
InChI
InChI=1S/C8H18ClO3P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3
InChIKey
OWXJRBHLTRSSIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Di-tert-butyl phosphorochloridate
CAS: 56119-60-9
CID: 13442713
Formula: C8H18ClO3P
MW: 228.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.65
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass228.0682091
Monoisotopic Mass228.0682091
Topological Polar Surface Area35.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity194
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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