CAS 16001-93-7 Tetramethyl methylenediphosphonate (HCID 519206)

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Basic information

CAS: 16001-93-7
Standard SMILES: COP(=O)(CP(=O)(OC)OC)OC
InChIKey: XAVFZUKFLWOSOS-UHFFFAOYSA-N
Molecular formula: C5H14O6P2
Average molar mass: 232.11 g/mol
Monoisotopic mass: 232.02656216

Names & identifiers

Preferred name: Tetramethyl methylenediphosphonate
IUPAC: bis(dimethoxyphosphoryl)methane
English name: TETRAMETHYL METHYLENEDIPHOSPHONATE
Molecular formula: C5H14O6P2
Molecular weight: 232.11

Names & synonyms

16001-93-7Tetramethyl methylenediphosphonateDTXSID30333919RefChem:1099716DTXCID70285009bis(dimethoxyphosphoryl)methaneTetramethyl methylenebis(phosphonate)Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetramethyl esterMFCD00014884SCHEMBL328930tetramethyl-methylenediphosphonatedimethyl [(dimethoxyphosphoryl)methyl]phosphonate

Show more names

Tetramethyl methylenediphosphonate, 98+%bis(dimethoxyphosphoryl)methane - [B83314]Tetramethyl methylenediphosphonatedisc 6/01(Dimethoxy-phosphorylmethyl)-phosphonicaciddimethylester1-(2,3-dideoxy-3-fluoro-β-D-threo-pentofuranosyl)thymine

(dimethoxy-phosphorylmethyl)-phosphonic acid dimethyl esterCS-0316451D97325Phosphonic acid, methylenebis-, tetramethyl esterMethylenediphosphonic acid tetramethyl esterSCHEMBL7525659tetramethyl methanebisphosphonatetetramethyl methylenebisphosphonate

Database identifiers

CAS: 16001-93-7
PubChem CID: 519206
DTXSID: DTXSID30333919
EC Number: 678-767-1
Nikkaji: J381.065H

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 199

Physicochemical properties

Boiling point: 152 · 152-154°C 2,5mm
Density: 1 · 1+-.0.06 g/cm3(Predicted)
refractive index: 1.455 · 1.4550
Flash point: 152 · 152-154°C/2.5mm
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Sparingly)
form: Oil
color: Colourless
Water Solubility: Miscible with water.
BRN: 1874756 · 1874756
Stability: Moisture Sensitive
InChI: InChI=1S/C5H14O6P2/c1-8-12(6,9-2)5-13(7,10-3)11-4/h5H2,1-4H3
InChIKey: XAVFZUKFLWOSOS-UHFFFAOYSA-N
SMILES: C(P(=O)(OC)OC)P(=O)(OC)OC
CAS DataBase Reference: 16001 · 16001-93-7
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Safety data

ridadr: 3278
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H315-H319
Precautionary statements: P280h-P305+P351+P338

Chemistry & industry

Applications

UsesTetramethyl methylenediphosphonate is used in the preparation of phosphonate analogue of ribose-1-phosphate.

Preparation methods · 1 item

PreparationThe preparation of TETRAMETHYL METHYLENEDIPHOSPHONATE is typically achieved through a phosphite esterification reaction. First, trimethylphosphorus and methanol are mixed and reacted under the action of a catalyst to produce TETRAMETHYL METHYLENEDIPHOSPHONATE. Strict temperature and pressure control is required throughout the reaction process to ensure the yield and purity of the product.