| Identification | More | [Name]
3-Bromoadamantane-1-carboxylic acid | [CAS]
21816-08-0 | [Synonyms]
3-BROMO-1-ADAMANTANECARBOXYLIC ACID
3-BROMOADAMANTANE-1-CARBOXYLIC ACID
AKOS BC-0499
IFLAB-BB F0035-0448
LABOTEST-BB LT00107248
1-bromo-3-adamantanecarboxylicaci
1-bromo-3-adamantanecarboxylicacid
3-Bromo-1-Amantane Carboxylic Acid | [Molecular Formula]
C11H15BrO2 | [MDL Number]
MFCD00167820 | [Molecular Weight]
259.14 | [MOL File]
21816-08-0.mol |
| Questions And Answer | Back Directory | [Synthesis]
Adamantanecarboxylic acid is slowly added to liquid bromine. Under the action of anhydrous aluminum trichloride catalyst, the reaction is first carried out under reflux with stirring at 20℃-10℃ for 48-60 hours, and then the reaction is carried out at 20℃-30℃ for 5 hours to synthesize 3-Bromoadamantane-1-carboxylic acid. |
| Chemical Properties | Back Directory | [Melting point ]
147 °C | [Boiling point ]
354.2±25.0 °C(Predicted) | [density ]
1.665±0.06 g/cm3(Predicted) | [storage temp. ]
2-8°C | [solubility ]
Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) | [form ]
Solid | [pka]
4.35±0.40(Predicted) | [color ]
Pale Brown | [InChI]
InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14) | [InChIKey]
DJUDQBVINJIMFO-UHFFFAOYSA-N | [SMILES]
C12(C(O)=O)CC3CC(CC(Br)(C3)C1)C2 | [CAS DataBase Reference]
21816-08-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S37/39:Wear suitable gloves and eye/face protection . | [WGK Germany ]
3 | [RTECS ]
AU4452500 | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2916200090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Uses]
3-Bromo-1-adamantane Carboxylic Acid is used in the synthesis and in bioactivity of novel adamantyl derivatives, as potent MDR reversal agents. | [Purification Methods]
Purify the acid by recrystallising it from cyclohexane and/or subliming at 130o/10mm. It is converted to the methyl ester (diazomethane) with m 32o (from pet ether at -10o). [Stetter & Mayer Chem Ber 95 667 1962, Stetter & Wulff Chem Ber 93 1366 1960, Bayal & Lantvoev J Org Chem USSR (Engl Trans) 9 291 1973.] |
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