CAS 42822-57-1 Diethyl (4-aminophenyl)phosphonate (HCID 273213)

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Basic information

CAS: 42822-57-1
Standard SMILES: CCOP(=O)(OCC)c1ccc(N)cc1
InChIKey: OIGQTUBEBRLSOX-UHFFFAOYSA-N
Molecular formula: C10H16NO3P
Average molar mass: 229.21 g/mol
Monoisotopic mass: 229.08678037

Names & identifiers

Preferred name: Diethyl (4-aminophenyl)phosphonate
IUPAC: 4-diethoxyphosphorylaniline
English name: Diethyl(4-aminophenyl)phosphonate
Molecular formula: C10H16NO3P
Molecular weight: 229.21

Names & synonyms

diethyl (4-aminophenyl)phosphonate42822-57-1diethyl(4-aminophenyl)phosphonate4-diethoxyphosphorylanilineMFCD00272195diethyl 4-aminophenylphosphonateNSC118225SCHEMBL2031067DTXSID10297808OIGQTUBEBRLSOX-UHFFFAOYSA-NAKOS015962741CS-W004395

Show more names

CHEMPACIFIC 60129Diethyl (4-aminophenyl)Diethyl P-(4-aminophenyl)phosphonateDiethyl(4-aminophenyl)phosphonate95%Diethyl (4-aminophenyl)phosphonate 95%(p-Aminophenyl)phosphonic acid diethyl esterDiethyl(4-aminophenyl)phosphonate, min. 95 %

NSC-118225AS-61703SY116437(4-Amino-phenyl)-phosphonic Acid Diethyl EsterF14031F457714

Database identifiers

CAS: 42822-57-1
PubChem CID: 273213
DTXSID: DTXSID10297808
Nikkaji: J1.175.424D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 47 · 47-50 °C
Boiling point: 341.6 · 341.6±25.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.51 · 2.51±0.10(Predicted)
Appearance: Yellow to brown Solid
Sensitive: Moisture Sensitive
InChI: InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
InChIKey: OIGQTUBEBRLSOX-UHFFFAOYSA-N
SMILES: P(C1=CC=C(N)C=C1)(=O)(OCC)OCC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi