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Diethylphosphonoacetic Acid

CAT: 0572-TRC-D444745-50GSize: 50 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D444745-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3095-95-2
Synonyms
(Diethoxyphosphinyl)acetic Acid; (Diethylphosphono)acetic Acid; 2-(Diethoxyphosphoryl)acetic Acid; Diethoxyphosphorylacetic Acid; Diethyl Carboxymethanephosphonate; Diethyl Carboxymethylphosphonate; NSC 272281;
Hazard Statement
Harmful if swallowed.
Smiles
CCOP(=O)(CC(=O)O)OCC
Molecular Formula
C6H13O5P
Molecular Weight
196.14
Shipping Conditions
Room Temperature

Chemical Information

(Diethoxyphosphinyl)acetic acid
CAS Number3095-95-2
PubChem CID36704
IUPAC Name2-diethoxyphosphorylacetic acid
Molecular FormulaC6H13O5P
Molecular Weight196.14
XLogP-0.2
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity180
SMILES
CCOP(=O)(CC(=O)O)OCC
InChI
InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
InChIKey
DVQMPWOLBFKUMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Diethoxyphosphinyl)acetic acid
CAS: 3095-95-2
CID: 36704
Formula: C6H13O5P
MW: 196.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.14
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass196.05006051
Monoisotopic Mass196.05006051
Topological Polar Surface Area72.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity180
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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