91-64-5
Product Name:
Coumarin
Formula:
C9H6O2
Synonyms:
1,2-Benzopyrone;1-Benzopyran-2-one;2H-Chromen-2-one;5,6-Benzo-2-pyrone;Coumarin
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Coumarin appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992) |
|---|---|
| Color/Form | Orthorhombic, rectangular plates |
| Odor | Pleasant, fragrant odor resembling that of vanilla beans. |
| Taste | Bitter undertone; nut-like flavor on dilution |
| Boiling Point | 568 °F at 760 mmHg (NTP, 1992) |
| Melting Point | 154 to 158 °F (NTP, 1992) |
| Flash Point | 304 °F (NTP, 1992) |
| Solubility | less than 0.1 mg/mL at 63.5 °F (NTP, 1992) |
| Density | 0.935 at 68 °F (NTP, 1992) - Less dense than water; will float |
| Vapor Pressure | 0.01 mmHg at 117 °F ; 1 mmHg at 223 °F (NTP, 1992) |
| LogP | log Kow = 1.39 |
| Stability/Shelf Life | Converted to a dimer on long exposure to light. |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Collision Cross Section | 122.2 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 1414 1391 1434 1458 1404.9 1418 1397 1405.3 1392 1410.3 1418 1389 1418 |
| Other Experimental Properties | 1 g dissolves in 400 ml cold, 50 ml boiling water |
| Chemical Classes | Biological Agents -> Plant Toxins |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H317:Sensitisation, Skin |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 146.14 g/mol |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 146.036779430 g/mol |
| Monoisotopic Mass | 146.036779430 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 196 |
| 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 |
PRODUCT INTRODUCTION
description
Coumarin appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992)