xyloidone
- Iupac Name：2,2-dimethylbenzo[g]chromene-5,10-dione
- CAS No.: 15297-92-4
- Molecular Weight：240.25398
- Modify Date.: 2022-11-22 21:08
1. Names and Identifiers
- 1.1 Name
- xyloidone
- 1.2 Synonyms
2,2-Dimethyl-2H-naphtho[2,3-b]pyran-5,10-dione 2,2-Dimethyl-5,10-dihydro-2H-naphtho[2,3-b]pyran-5,10-dione 2,2-dimethylbenzo[g]chromene-5,10-dione 2H-Naphtho[2,3-b]pyran-5,10-dione, 2,2-dimethyl- Dehydro-alpha-lapachone Q 99 2,2-DIMETHYL-2H-NAPHTHO(2,3-B)PYRAN-5,10-DIONE xyloidone
- 1.3 CAS No.
- 15297-92-4
- 1.4 CID
- 72734
- 1.5 Molecular Formula
- C15H12O3 (isomer)
- 1.6 Inchi
- InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3
- 1.7 InChkey
- OWFHAMHRUCUSRM-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
- 1.9 Isomers Smiles
- CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
2. Properties
- 2.1 Density
- 1.28
- 2.1 Melting point
- 156 °C
- 2.1 Boiling point
- 395.2°Cat760mmHg
- 2.1 Refractive index
- 1.62
- 2.1 Flash Point
- 177°C
- 2.1 Precise Quality
- 240.07900
- 2.1 PSA
- 43.37000
- 2.1 logP
- 2.68470
- 2.1 Color/Form
- Orange powder
3. Safety and Handling
- 3.1 Hazard Declaration
- H301
- 3.1 Caution Statement
- P264, P270, P301+P310, P321, P330, P405, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P330 Rinse mouth. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
15297-92-4Total: 18 Synthesis Route
8. Other Information
- 8.0 Mesh Entry Terms
- dehydro-alpha-lapachone
9. Computational chemical data
- Molecular Weight: 240.25398g/mol
- Molecular Formula: C15H12O3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.6
- Exact Mass: 240.078644241
- Monoisotopic Mass: 240.078644241
- Complexity: 482
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAAAAAADESAmAAyAIAABACIAqBSAAICCAAkIAAIiAFAAMgIJDKANRSCMQAkwAEIqYeJzKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
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