Diethyl p-aminobenzylphosphonate

HCID 88358

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20074-79-7
Standard SMILES: CCOP(=O)(Cc1ccc(N)cc1)OCC
InChIKey: ZVAYUUUQOCPZCZ-UHFFFAOYSA-N
Molecular formula: C11H18NO3P
Average molar mass: 243.24 g/mol
Monoisotopic mass: 243.10243007

Overview

See other relationships...

Names & identifiers

Preferred name: Diethyl p-aminobenzylphosphonate
IUPAC: 4-(diethoxyphosphorylmethyl)aniline
English name: Diethyl 4-aminobenzylphosphonate
Molecular formula: C11H18NO3P
Molecular weight: 243.24

Names & synonyms

Diethyl p-aminobenzylphosphonateRefChem:587270243-504-8Diethyl 4-aminobenzylphosphonate20074-79-74-(diethoxyphosphorylmethyl)anilineDiethyl (4-aminobenzyl)phosphonatePhosphonic acid, P-[(4-aminophenyl)methyl]-, diethyl esterp-Aminobenzylphosphonic acid diethyl esterPhosphonic acid, p-aminobenzyl-, diethyl esterDiethyl (p-aminobenzyl)phosphonateMFCD00007913

Show more names

4-(diethylphosphonomethyl)aniline4-AMINOBENZYL DIETHYL PHOSPHONATE4-Aminobenzyldiethoxyphosphine oxide4-[(Diethoxyphosphoryl)methyl]anilinep-aminobenzyl-phosphonicacidiethylesterp-aminobenzylphosphonicaciddiethylesterDiethyl(4-aminobenzyl)phosphonate, 98 %

Phosphonic acid, [(4-aminophenyl)methyl]-, diethyl esterC11H18NO3Pdiethyl [(4-aminophenyl)methyl]phosphonatePhosphonic acid, ((4-aminophenyl)methyl)-, diethyl ester[(4-aminophenyl)methyl]diethoxyphosphino-1-oneEINECS 243-504-8NSC 84194Timtec-Bb Sbb000830

Database identifiers

CAS: 20074-79-7
PubChem CID: 88358
DTXSID: DTXSID70173896
ChEMBL: CHEMBL1818155
EC Number: 243-504-8
Nikkaji: J50.270G

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 90 · 90-94 °C(lit.)
Boiling point: 383.3 · 383.3±25.0 °C(Predicted)
Density: 1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.51 · 4.51±0.10(Predicted)
form: Crystals or Crystalline Powder
color: Beige to light brown
Water Solubility: Soluble in methylene chloride, acetone and benzene. Insoluble in water.
BRN: 2941613 · 2941613
CAS DataBase Reference: 20074 · 20074-79-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 6480000 · SZ6480000
F: 10 · 10
HS Code: 29199000 · 29199000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
wgk: 3
rtecs: SZ6480000
hs_code: 29199000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesDiethyl 4-aminobenzylphosphonate is used as a reagent in the preparation of [4-(tetradecanoylamino)benzyl]phosphonic acid. It is also used in the production of diethyl p-benzoylaminobenzylphosphonate.