Basic information
- Name:
HYDROXYMETHYL 1-IODO-3-ADAMANTYL KETONE
- CAS No.:
73599-92-5
- Molecular Structure:
- Formula:
- C12H17IO2
- Molecular Weight:
- 320.19
- Density:
- 1.71g/cm3
- Boiling Point:
- 379.8°Cat760mmHg
- Flash Point:
- 183.5°C
- Safety Description:
- Moderately toxic by an unreported route. A flammable liquid. When heated to decomposition it emits toxic vapors of I−. Details
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Chemistry
Product Name: Ketone, hydroxymethyl 1-iodo-3-adamantyl (CAS NO.73599-92-5)
Molecular Formula: C12H17IO2
Molecular Weight: 320.19g/mol
Mol File: 73599-92-5.mol
Boiling point: 379.8 °C at 760 mmHg
Flash Point: 183.5 °C
Density: 1.71 g/cm3
Surface Tension: 54.4 dyne/cm
Enthalpy of Vaporization: 72.62 kJ/mol
Vapour Pressure: 2.51E-07 mmHg at 25°C
XLogP3-AA: 2.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of Ketone, hydroxymethyl 1-iodo-3-adamantyl (CAS NO.73599-92-5):
IUPAC Name: 2-hydroxy-1-(3-iodo-1-adamantyl)ethanone
Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)I)C(=O)CO
InChI: InChI=1S/C12H17IO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)10(15)6-14/h8-9,14H,1-7H2
InChIKey: NFGWXXQYJPQLGL-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 798mg/kg (798mg/kg) | BEHAVIORAL: ANTICONVULSANT | Russian Pharmacology and Toxicology Vol. 43, Pg. 73, 1980. |
Safety Profile
Moderately toxic by an unreported route. A flammable liquid. When heated to decomposition it emits toxic vapors of I−.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
Ketone, hydroxymethyl 1-iodo-3-adamantyl , its CAS NO. is 73599-92-5, the synonyms are BRN 1877155 ; Ethanone, 2-hydroxy-1-(1-iodo-3-adamantyl)- .