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| CAS No.: | 112-29-8 |
|---|---|
| Name: | 1-Bromodecane |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C10H21Br |
| Molecular Weight: | 221.181 |
| Synonyms: | 1-Bromodecane;n-Decyl bromide;NSC 8780;AI3-28586;AC1L1QFG; |
| EINECS: | 203-955-3 |
| Density: | 1.06 g/cm3 |
| Melting Point: | -29.6 °C |
| Boiling Point: | 240.96 °C at 760 mmHg |
| Flash Point: | 94.444 °C |
| Solubility: | slightly soluble in water, soluble in ethanol, ethyl ether and chloroform |
| Appearance: | colorless to light yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25 |
| PSA: | 0.00000 |
| LogP: | 4.52200 |
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Specification
The 1-Bromo decane with CAS registry number of 112-29-8 is also known as 1-Decyl bromide. The IUPAC name and product name are the same. It belongs to product categories of Bromine Compounds; Alkyl Bromides; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes. Its EINECS registry number is 203-955-3. In addition, the formula is C10H21Br and the molecular weight is 221.18. This chemcial should be stored in sealed containers in cool place and away from alkali and oxidizing agents.
Physical properties about 1-Bromo decane are: (1)ACD/LogP: 5.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.885; (4)ACD/LogD (pH 7.4): 5.885; (5)ACD/BCF (pH 5.5): 17487.693; (6)ACD/BCF (pH 7.4): 17487.693; (7)ACD/KOC (pH 5.5): 37890.871; (8)ACD/KOC (pH 7.4): 37890.871; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.455; (13)Molar Refractivity: 56.109 cm3; (14)Molar Volume: 206.785 cm3; (15)Surface Tension: 29.554 dyne/cm; (16)Density: 1.07 g/cm3; (17)Flash Point: 94.444 °C; (18)Enthalpy of Vaporization: 45.852 kJ/mol; (19)Boiling Point: 240.96 °C at 760 mmHg; (20)Vapour Pressure: 0.057 mmHg at 25 °C.
Preparation of 1-Bromo decane: it is prepared by reaction of (decane-1-selenonyl)-benzene. The reaction needs reagent MgBr2 and solvent diethyl ether at the temperature of 0 °C for 30 minutes. The yield is about 81%.
Uses of 1-Bromo decane: it is used to produce decanal. The reaction occurs with reagent trimethylamine N-oxide and solvent dimethylsulfoxide at ambient temperature for 5 hours. The yield is about 81%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, avoid contact with skin and eyes and do not breathe gas/fumes/vapour/spray.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCCCCCBr
2. InChI: InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
3. InChIKey: MYMSJFSOOQERIO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 4200mg/m3 (4200mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974. | |
| mouse | LD50 | intraperitoneal | 4070mg/kg (4070mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976. |