Tetraisopropyl methylenediphosphonate (HCID 74266)

Namen und Bezeichner

Bevorzugter Name: Tetraisopropyl methylenediphosphonate
IUPAC: 2-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane
Lokaler Name: Tetraisopropylmethylenbisphosphonat
Englischer Name: Tetraisopropyl methylenediphosphonate
Summenformel: C13H30O6P2
Molmasse: 344.32

Namen und Synonyme

Tetraisopropyl methylenediphosphonate1660-95-3Methylenediphosphonic acid tetraisopropyl esterPhosphonic acid, methylenebis-, tetrakis(1-methylethyl) esterTetraisopropyl methylenebisphosphonateDTXSID7044847Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) esterEINECS 216-765-0UNII-K46Y5V9U61DTXCID5024847Phosphonic acid, methylenedi-, tetraisopropyl esterK46Y5V9U61

Weitere Namen anzeigen

Medronic Acid EP Impurity BMedronic acid impurity B CRSTetraisopropyl MethylenediphonateBis(diisopropoxyphosphinyl)methaneTetrakis(1-methylethyl) MethylenediTETRAISOPROPYL(METHYLENE)BISPHOSPHONATETetraisopropylMethylenediphosphonate>Tetra-isopropyl methyldiphosphate ester

tetra-i-PropylmethylenediphosphonateNSC-226577NSC 226577((DIISOPROPOXYPHOSPHINYL)METHYL)DIISOPROPOXYPHOSPHINE OXIDETETRAKIS(O-ISOPROPYL) METHYLENEDIPHOSPHONATERefChem:188728ODTQUKVFOLFLIQ-UHFFFAOYSA-Ntetraisopropyl methylenebis(phosphonate)

Datenbank-Bezeichner

CAS: 1660-95-3
PubChem CID: 74266
DTXSID: DTXSID7044847
ChEMBL: CHEMBL3183026
UNII: K46Y5V9U61
EC Number: 216-765-0
Nikkaji: J195.300A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 71,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 10
Schwere Atome: 21
Formalladung: 0
Komplexität: 328

Experimentelle und physikochemische Eigenschaften

Physical DescriptionLiquid

Collision Cross Section185.0 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7044847]

Physikochemische Eigenschaften

Siedepunkt: 155 °C/0.5 · 155 °C/0.5 mmHg (lit.)
Dichte: 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
Dampfdruck: 0.017 Pa · 0.017Pa at 20℃
Brechungsindex: 20 · n20/D 1.431(lit.)
Flammpunkt: 320 °F · 320 °F
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: liquid
Farbe: Clear Colourless to Yellow
Wichte: 1.08 · 1.080
Wasserlöslichkeit: Insoluble in water.
BRN: 1080180 · 1080180
InChI: 1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3
InChIKey: FKHXXJRKGVDPQP-UHFFFAOYSA-N
SMILES: CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
LogP: 1.3 at · 1.3 at 20℃
CAS Datenbank: 1660 · 1660-95-3(CAS DataBase Reference)
NIST chemische Informationen: Tetraisopropyl methylenediphosphonate(1660-95-3)
EPA chemische Informationen: Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester (1660-95-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (12.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19418

Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (12.6%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29319090
risk_code: 41
hazard_code: Xi
safety_code: 26-36-39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

Pharmaceutical and Medicine Manufacturing

Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenTetraisopropyl Methylenediphosphonate is used in the preparation of E2-bisphosphonate conjugates as potential anti-osteoporosis agents. Also used in the preparation of AZT 5’-Triphosphate compounds which display inhibitory effects on HIV-1 reverse transcrpitase.