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| CAS No.: | 5122-82-7 |
|---|---|
| Name: | 1-Adamantyl bromomethyl ketone |
| Article Data: | 12 |
| Molecular Structure: | |
|
|
|
| Formula: | C12H17 Br O |
| Molecular Weight: | 257.17 |
| Synonyms: | Ketone,1-adamantyl bromomethyl (6CI,7CI,8CI); 1-(1-Adamantyl)-2-bromoethan-1-one;1-(1-Adamantyl)-2-bromoethanone; 1-(Adamantan-1-yl)-2-bromoethanone;1-(Bromoacetyl)adamantane; 1-Adamantyl bromomethyl ketone;1-Bromo-2-(1-adamantyl)ethan-2-one;2-Bromo-(1-tricyclo[3.3.1.13,7]dec-1-yl)ethanone; Adamantyl bromomethyl ketone |
| Density: | 1.439g/cm3 |
| Melting Point: |
76-79 °C(lit.) |
| Boiling Point: | 320.3ºC at 760 mmHg |
| Flash Point: | 61.1ºC |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 17.07000 |
| LogP: | 3.16680 |
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Chemistry
Molecular Structure of 1-Adamantyl bromomethyl ketone (CAS No.5122-82-7):
Molecular Formula: C12H17BrO
Molecular Weight: 257.1668
CAS No: 5122-82-7
IUPAC Name: 1-(1-Adamantyl)-2-bromoethanone
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 17.07 Å2
Index of Refraction: 1.575
Molar Refractivity: 59.06 cm3
Molar Volume: 178.6 cm3
Surface Tension: 48 dyne/cm
Density: 1.439 g/cm3
Flash Point: 61.1 °C
Enthalpy of Vaporization: 56.2 kJ/mol
Boiling Point: 320.3 °C at 760 mmHg
Vapour Pressure: 0.00032 mmHg at 25°C
InChI: InChI=1/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKey: KWCDIRFSULAMOC-UHFFFAOYAD
Std. InChI: InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
Std. InChIKey: KWCDIRFSULAMOC-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent
Product Categories: Adamantane derivatives;C11 to C12;Carbonyl Compounds;Ketones
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 25mg/kg (25mg/kg) | Pharmaceutical Chemistry Journal Vol. 10, Pg. 454, 1976. |
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-36/37/39-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S27:Take off immediately all contaminated clothing.
WGK Germany: 3
Specification
1-Adamantyl bromomethyl ketone (CAS No.5122-82-7), its synonyms are 1-(Bromoacetyl)adamantane ; 2-Bromo-1-tricyclo(3.3.1.1(sup 3,7))dec-1-ylethanone ; Bromomethyl 1-adamantyl ketone ; Bromomethyl tricyclo[3.3.1.13,7]dec-1-yl ketone .