CAS 50917-72-1 Diethyl (aminomethyl)phosphonate (HCID 1596920)

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Basic information

CAS: 50917-72-1
Standard SMILES: CCOP(=O)(CN)OCC
InChIKey: UIBCDEFKKLRXHR-UHFFFAOYSA-N
Molecular formula: C5H14NO3P
Average molar mass: 167.14 g/mol
Monoisotopic mass: 167.07113031

Names & identifiers

Preferred name: Diethyl (aminomethyl)phosphonate
IUPAC: diethoxyphosphorylmethanamine
English name: Diethyl aMinoMethanephosphonate
Molecular formula: C5H14NO3P
Molecular weight: 167.14

Names & synonyms

diethyl (aminomethyl)phosphonateRefChem:587025847-740-850917-72-1Diethyl aminomethanephosphonatediethyl aminomethylphosphonatediethoxyphosphorylmethanamineMFCD01072445ChemDiv1_019612diethyl(aminomethyl)phosphonateSCHEMBL282085SCHEMBL3485999

Show more names

Diethyl P-(aminomethyl)phosphonateDiethyl (aminomethyl) phosphonic acidPhosphonic acid, P-(aminomethyl)-, diethyl ester

SCHEMBL4797316HMS642L10DTXSID30364566UIBCDEFKKLRXHR-UHFFFAOYSA-NAKOS024456172aminomethanephosphonic acid diethyl esteraminomethyl-phosphonic acid diethyl esterSY418081

Database identifiers

CAS: 50917-72-1
PubChem CID: 1596920
DTXSID: DTXSID30364566
EC Number: 847-740-8
Nikkaji: J445.749H

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 118

Physicochemical properties

Boiling point: 228.2 · 228.2±23.0 °C(Predicted)
Density: 1.102 · 1.102±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 7.18 · 7.18±0.29(Predicted)
Appearance: Light yellow to orange Liquid
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 314 · H314-H312-H302-H332
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H314-H312-H302-H332
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501