Diethyl (3-aminopropyl)phosphonate

HCID 78113

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Basic information

CAS: 4402-24-8
Standard SMILES: CCOP(=O)(CCCN)OCC
InChIKey: DQORFBNFNLHVIM-UHFFFAOYSA-N
Molecular formula: C7H18NO3P
Average molar mass: 195.2 g/mol
Monoisotopic mass: 195.10243043

Names & identifiers

Preferred name: Diethyl (3-aminopropyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropan-1-amine
English name: diethyl (3-aminopropyl)phosphonate
Molecular formula: C7H18NO3P
Molecular weight: 195.2

Names & synonyms

Diethyl (3-aminopropyl)phosphonate4402-24-8EINECS 224-535-6DTXSID80196016RefChem:133369DTXCID90118507224-535-63-diethoxyphosphorylpropan-1-amineMFCD11110596diethyl 3-aminopropylphosphonate(3-Aminopropyl)phosphonic acid diethyl esterstarbld0019539

Show more names

Diethyl (3-aminopropyl)phosphonate 95 %3-Aminopropylphosphonic acid diethyl esterPhosphonic acid, P-(3-aminopropyl)-, diethyl ester

Phosphonic acid, (3-aminopropyl)-, diethyl esterdiethyl(aminopropyl)phosphonateSCHEMBL4914883-DiethoxyphosphorylpropylamineCHEMBL158336AKOS006228886AS-62042Diethyl (3-aminopropyl)phosphonate, 97%

Database identifiers

CAS: 4402-24-8
PubChem CID: 78113
DTXSID: DTXSID80196016
ChEMBL: CHEMBL158336
EC Number: 224-535-6
Nikkaji: J205.780H

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 114 · 114-116 °C(Press: 1.5 Torr)
Density: 1.053 · 1.053
pka: 9.67 · 9.67±0.10(Predicted)
Sensitive: Air Sensitive
Symbol(GHS): 5 · GHS05
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P309-P310
HazardClass: 8 · 8

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Symbol(GHS): GHS05
hazard_class: 8
Hazard statements: H314-H318
Precautionary statements: P280-P305+P351+P338-P309-P310

Chemistry & industry

Applications

UsesDiethyl (3-aminopropyl)phosphonate is used in the preparation of tert-Butyl (2-((diethoxyphosphoryl)propyl)amino)-3,4-dioxocyclobut-1- en-1-yl)carbamate by reacting with tert-butyl (2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)carbamate.