Propyl chloroformate

An ester, C4H7ClO2, 122.551 g/mol. Boiling point 112.4 °C, density 1.091 AT 20 °C/4 °C, as published.

verified recordOrganic — ester8 measured properties

Identifiers

Molecular formula: C₄H₇ClO₂
Molecular weight: 122.551 g/mol
Exact mass: 122.013457 g/mol
IUPAC name: propyl carbonochloridate
SMILES: CCCOC(=O)Cl
InChI: InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKey: QQKDTTWZXHEGAQ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 237 to 241 °F at 760 mmHg (EPA, 1998)measured · CAMEO Chemicals; 112.4 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 1.09 at 68 °F (EPA, 1998) - Denser than water; will sinkmeasured · CAMEO Chemicals; 1.091 AT 20 °C/4 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: MISCIBLE WITH BENZENE, CHLOROFORM, ETHERmeasured · Hazardous Substances Data Bank (HSDB); Insoluble in watermeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 20.0 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases; 20 mm Hg @ 25.3 °Cmeasured · Hazardous Substances Data Bank (HSDB)
LogP: 1.12measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Flash Point: -58 °F (EPA, 1998)measured · CAMEO Chemicals; -50 °C (-58 °F)measured · Hazardous Substances Data Bank (HSDB)
Viscosity: 0.80 cP @ 20 °Cmeasured · Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. Volumes 1: New York, NY. John Wiley and Sons, 1991-Present., p. V5 79
Refractive Index: INDEX OF REFRACTION: 1.4045 @ 20 °Cmeasured · Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. Volumes 1: New York, NY. John Wiley and Sons, 1991-Present., p. V5 79

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 122.55 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 122.0134572 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 2.3calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 26.3 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 62calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 2calculated · reference compound database
logP: 1.7718calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 26.3 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: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 27.492 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.75calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5221calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon4 atoms · 39.2% by mass
Cl Chlorine1 atom · 28.9% by mass
O Oxygen2 atoms · 26.1% by mass
H Hydrogen7 atoms · 5.8% 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: 7
Total atoms, hydrogen included: 14
Rings: 0
Aromatic rings: 0
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.
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 Propyl chloroformate yet.

Other names for it

The systematic name on this record is propyl carbonochloridate.

The sources also call it Propyl chlorocarbonate, N-PROPYL CHLOROFORMATE, Carbonochloridic acid, propyl ester, Formic acid, chloro-, propyl ester, UN2740, A5Y2T003JU, DTXSID3042342, UN-2740, RefChem:176484, DTXCID1022342, propyl carbonochloridate.

Structurally related

Nothing structurally close to Propyl chloroformate has a page here yet.

Where these values came from

reference compound database7998
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.