Tetraisopropyl methylenediphosphonate
Properties
- Molecular formula
- C13H30O6P2
- Molar mass
- 344.32 g/mol
- Exact mass
- 344.1518 Da
- Density
- 1.0531 g/mL (at 25 °C)
- Boiling point
- 87–90 °C
- logP
- 5.03Crippen estimate
- Polar surface area
- 71.1 Ų
- H-bond donors / acceptors
- 0 / 6
- Rotatable bonds
- 10
Hazards
Danger
- H301 Toxic if swallowed12.6% of notifiers
- H302+H312 Harmful if swallowed or in contact with skin33.3% of notifiers
- H302 Harmful if swallowed49.5% of notifiers
- H311 Toxic in contact with skin16.2% of notifiers
- H312 Harmful in contact with skin45.9% of notifiers
- H318 Causes serious eye damage54.1% of notifiers
- H319 Causes serious eye irritation45% of notifiers
- H331 Toxic if inhaled12.6% of notifiers
- H335 May cause respiratory irritation12.6% of notifiers
- H411 Toxic to aquatic life with long lasting effects12.6% of notifiers
- H412 Harmful to aquatic life with long lasting effects42.3% of notifiers
Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
1660-95-3SMILES
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)CInChIKey
ODTQUKVFOLFLIQ-UHFFFAOYSA-NInChI
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,9H2,1-8H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Phosphonic acid, P,P′-methylenebis-, P,P,P′,P′-tetrakis(1-methylethyl) ester
- Phosphonic acid, methylenedi-, tetraisopropyl ester
- Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester
- Methylenediphosphonic acid tetraisopropyl ester
- Tetraisopropyl methylenebisphosphonate
- NSC 226577
- [(Diisopropoxyphosphinyl)methyl]diisopropoxyphosphine oxide
- Tetrakis(O-isopropyl) methylenediphosphonate
- 2-[Di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane
Work with Tetraisopropyl methylenediphosphonate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Diisopropyl methylphosphonate1445-75-646 % similar
Bis(1-methylethyl) phosphorochloridate2574-25-644 % similar
Diisopropyl fluorophosphate55-91-444 % similar
Tetraethyl methylenediphosphonate1660-94-240 % similar
Tris(2-chloroisopropyl) phosphate13674-84-534 % similar
Iprobenfos26087-47-833 % similar
Propanephosphonic acid anhydride68957-94-831 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.