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Name |
Tetrahydrofurfuryl bromide |
EINECS | 214-750-3 |
CAS No. | 1192-30-9 | Density | 1.447 g/cm3 |
PSA | 9.23000 | LogP | 1.56030 |
Solubility | Soluble in ether and ethanol | Melting Point |
N/A |
Formula | C5H9BrO | Boiling Point | 181.4 °C at 760 mmHg |
Molecular Weight | 165.03 | Flash Point | 70.7 °C |
Transport Information | UN 1993 | Appearance | Colorless to light yellow liquid |
Safety | 24/25 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
(RS)-Tetrahydrofurfurylbromide;(Tetrahydrofuran-2-yl)methyl bromide;2-(Bromomethyl)tetrahydrofuran;NSC 93886; |
Article Data | 34 |
The IUPAC name of Tetrahydrofurfuryl bromide is 2-(bromomethyl)oxolane. With the CAS registry number 1192-30-9 and EINECS 214-750-3, it is also named as Furan, tetrahydro-2-(bromomethyl)-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Furans, Benzofurans & Dihydrobenzofurans; Methyl Halides; Furan & Benzofuran; Furans; Methyl Halides. It is colorless to light yellow liquid which is soluble in ether and ethanol. What's more, this chemical is obtained by the bromination of tetrahydrofurylalcohol. Additionally, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.44; (6)ACD/BCF (pH 7.4): 3.44; (7)ACD/KOC (pH 5.5): 84.2; (8)ACD/KOC (pH 7.4): 84.2; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.481; (13)Molar Refractivity: 32.47 cm3; (14)Molar Volume: 114 cm3; (15)Polarizability: 12.87×10-24 cm3; (16)Surface Tension: 37 dyne/cm; (17)Enthalpy of Vaporization: 40.06 kJ/mol; (18)Vapour Pressure: 1.16 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 163.983678; (21)MonoIsotopic Mass: 163.983678; (22)Topological Polar Surface Area: 9.2; (23)Heavy Atom Count: 7; (24)Complexity: 56.
Uses of Tetrahydrofurfuryl bromide: It is used as pharmaceutical intermediate. It also can react with 5-fluoro-1H-pyrimidine-2,4-dione to get 1-(tetrahydro-2-furylmethyl)-5-fluorouracil. This reaction needs solvent dimethylsulfoxide at temperature of 80 - 90 °C. The reaction time is 24 hours. The yield is 42.1%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:BrCC1OCCC1
2. InChI:InChI=1/C5H9BrO/c6-4-5-2-1-3-7-5/h5H,1-4H2
3. InChIKey:VOHILFSOWRNVJJ-UHFFFAOYAW
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03416, |