Diphenyl carbonate

C13H10O3, 214.22 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic ester6 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: C₁₃H₁₀O₃
Molecular weight: 214.22 g/mol
Exact mass: 214.062994 g/mol
SMILES: O=C(Oc1ccccc1)Oc1ccccc1
InChI: InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H
InChIKey: ROORDVPLFPIABK-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: 302-306 °Cmeasured · Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1254
Melting Point: 80-81 °Cmeasured · Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1254
Solubility: Practically insol in water; sol in hot alc, benzene, ether, glacial acetic acidmeasured · Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1254; SOL IN ACETONE, CARBON TETRACHLORIDE, OTHER ORG SOLVENTSmeasured · Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 316
Density: 1.1215 @ 87 °C/4 °Cmeasured · Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA5 197
Vapor Pressure: 0.0001 [mmHg]measured · reference compound database
LogP: log Kow= 3.28measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 109; 3.28measured · reference compound database

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: 3.2644calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 35.53 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: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 59.536 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5682calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon13 atoms · 72.9% by mass
O Oxygen3 atoms · 22.4% by mass
H Hydrogen10 atoms · 4.7% 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: 16
Total atoms, hydrogen included: 26
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Ether
An oxygen bridging two carbons.
Aromatic ring
A flat six-membered ring with delocalised electrons.

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 Diphenyl carbonate yet.

Other names for it

No systematic name is recorded.

The sources also call it Carbonic acid, diphenyl ester, Phenyl carbonate, Carbonic Acid Diphenyl Ester, Phenyl carbonate ((PhO)2CO), YWV401IDYN, DIPHENYL CARBONATE [MI], DIPHENYL CARBONATE [HSDB], PHENYL CARBONATE [(PHO)2CO], Diphenylcarbonate, Lenvatinib Impurity 70, NSC 37087; Phenyl carbonate, phenyl phenoxyformate.

Structurally related

Nothing structurally close to Diphenyl carbonate 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.