Tris(2-chloroethyl) phosphite

C6H12Cl3O3P, 269.492 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — organohalide6 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₆H₁₂Cl₃O₃P
Molecular weight: 269.492 g/mol
Exact mass: 267.958964 g/mol
SMILES: ClCCOP(OCCCl)OCCCl
InChI: InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2
InChIKey: LUVCTYHBTXSAMX-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Measured properties

Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.

Boiling Point: 257 to 275 °F at 7 mmHg (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 120 °C at 3 mm Hgmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-512; BP: 112-5 °C at 2 mm Hgmeasured · Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 2678
Flash Point: 280 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 280 °F Open Cupmeasured · Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1289
Solubility: Decomposes (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; Miscible with most common organic solventsmeasured · Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1289; Slightly soluble in water; decomposes when dissolved.measured · Bingham E et al, eds; Patty's Toxicology. 5th ed. NY, NY: John Wiley & Sons Inc. 6: 946 (2001)
Density: 1.353 at 68 °F (NTP, 1992) - Denser than water; will sinkmeasured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 1.3443 g/cu cm at 26 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-512
Vapor Pressure: greater than 1 mmHg at 68 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 0.0003 [mmHg]measured · reference compound database
Refractive Index: Index of refraction: 1.4868 at 20 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-512

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 2.9795calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 27.69 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 3calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 9calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 56.936 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 1calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4756calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Cl Chlorine3 atoms · 39.5% by mass
C Carbon6 atoms · 26.7% by mass
O Oxygen3 atoms · 17.8% by mass
P Phosphorus1 atom · 11.5% by mass
H Hydrogen12 atoms · 4.5% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 13
Total atoms, hydrogen included: 25
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Halide (C–X)
A halogen atom attached to carbon.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Tris(2-chloroethyl) phosphite yet.

Other names for it

No systematic name is recorded.

The sources also call it Tris(2-chloroethyl)phosphite, Ethanol, 2-chloro-, 1,1',1''-phosphite, CCRIS 5949, Tris(2-chloroethyl)ester of phosphorus acid, LUVCTYHBTXSAMX-UHFFFAOYSA-, TRIS(2-CHLOROETHYL) PHOSPHITE [HSDB], 2-Chloroethanol phosphite, Tris(2chloroethyl)phosphite, tri(2-chloroethyl) phosphite, Tris(betachloroethyl) phosphite, Ethanol, 2-chloro-, phosphite, Ethanol, 2chloro, 1,1',1''phosphite.

Structurally related

Nothing structurally close to Tris(2-chloroethyl) phosphite has a page here yet.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.