CAS 2609-49-6 Diethyl 4-nitrobenzylphosphonate (HCID 256065)

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Basic information

CAS: 2609-49-6
Standard SMILES: CCOP(=O)(Cc1ccc([N+](=O)[O-])cc1)OCC
InChIKey: FORMFFDDQMCTCT-UHFFFAOYSA-N
Molecular formula: C11H16NO5P
Average molar mass: 273.22 g/mol
Monoisotopic mass: 273.07660924

Overview

structure in first source

Names & identifiers

Preferred name: Diethyl 4-nitrobenzylphosphonate
IUPAC: 1-(diethoxyphosphorylmethyl)-4-nitrobenzene
English name: Diethyl(4-nitrobenzyl)phosphonate
Molecular formula: C11H16NO5P
Molecular weight: 273.22

Names & synonyms

Diethyl 4-nitrobenzylphosphonateRefChem:9201532609-49-6diethyl(4-nitrobenzyl)phosphonateDiethyl (4-nitrobenzyl)phosphonate1-(diethoxyphosphorylmethyl)-4-nitrobenzeneMFCD00047747phosphonic acid, P-[(4-nitrophenyl)methyl]-, diethyl ester1-(diethoxyphosphorylmethyl)-4-nitro-benzeneSCHEMBL78561diethyl p-nitrobenzylphosphonatediethyl p-nitrobenzyl-phosphonate

Show more names

NSC 82303Diethyl (4DIETHYL (P-NITROBENZYL)PHOSPHONATEO,O-Diethyl (4-nitrobenzyl)phosphonateDiethyl(4-nitrobenzyl)phosphonate, 98 %4-[(Diethoxyphosphoryl)methyl]nitrobenzene4-Nitrobenzylphosphonic acid diethyl esterDiethyl (4-nitrobenzyl)phosphonate, 98% 5GR

(4-Nitrobenzyl)phosphonic Acid Diethyl Ester(p-nitrobenzyl)-phosphonic acid diethyl esterdiethyl (4-nitrophenyl)methylphosphonatediethyl (4-niNSC82303Phosphonic acid, [(4-nitrophenyl)methyl]-, diethyl esterdiethyl [(4-nitrophenyl)methyl]phosphonatediethyl-4-nitrobenzylphosphonate

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 299

Physicochemical properties

Boiling point: 151 °C · 151 °C (0.1 mmHg)
Density: 1.24 · 1.24
refractive index: 1.522 · 1.522-1.526
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear yellow-orange to dark red
InChI: InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey: FORMFFDDQMCTCT-UHFFFAOYSA-N
SMILES: P(CC1=CC=C([N+]([O-])=O)C=C1)(=O)(OCC)OCC
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310-P405-P501
Hazard Codes: T
Risk Statements: 25 · 25

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2810 6.1 / PGIII
hs_code: 29319090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 24/25-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501