80-40-0
Product Name:
Ethyl p-toluenesulfonate
Formula:
C9H12O3S
Synonyms:
Ethyl 4-toluenesulfonate;p-Toluenesulfonic acid ethyl ester
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Unstable solid; mp = 33 deg C; [Hawley] White solid; mp = 32-34 deg C; [MSDSonline] |
|---|---|
| Color/Form | MONOCLINIC CRYSTALS |
| Boiling Point | 173 °C @ 15 MM HG |
| Melting Point | 33 °C |
| Flash Point | 316 °F |
| Solubility | INSOL IN WATER; SOL IN ALC, ETHER, HOT ACETIC ACID |
| Density | 1.17 |
| Vapor Pressure | 0.000241 [mmHg] |
| LogP | Log kow = 1.81 |
| Stability/Shelf Life | UNSTABLE SOLID |
| Other Experimental Properties | Combustible |
| Chemical Classes | Other Classes -> Benzenesulfonic Acid Derivatives |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 200.26 g/mol |
|---|---|
| XLogP3 | 1.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 200.05071541 g/mol |
| Monoisotopic Mass | 200.05071541 g/mol |
| Topological Polar Surface Area | 51.8 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 232 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |