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CAS No.: | 21285-46-1 |
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Name: | TRANS-2,3-DIBROMO-2-BUTENE-1,4-DIOL |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C4H6Br2O2 |
Molecular Weight: | 245.898 |
Synonyms: | 2,3-Dibromobutene-1,4-diol; |
EINECS: | 221-779-5 |
Density: | 2.252 g/cm3 |
Melting Point: | 112-114 °C(lit.) |
Boiling Point: | 318.1 °C at 760 mmHg |
Flash Point: | 146.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 40.46000 |
LogP: | 0.97240 |
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The 2-Butene-1,4-diol,2,3-dibromo-, (2E)-, with the CAS registry number of 21285-46-1, is also known as 2,3-Dibromobutene-1,4-diol. Its EINECS registry number is 221-779-5. This chemical's molecular formula is C4H6Br2O2 and molecular weight is 245.9. What's more, its IUPAC name is (E)-2,3-Dibromobut-2-ene-1,4-diol. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 2-Butene-1,4-diol,2,3-dibromo-, (2E)- are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.88; (6)ACD/BCF (pH 7.4): 66.88; (7)ACD/KOC (pH 5.5): 704.97; (8)ACD/KOC (pH 7.4): 704.97; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 38.85 cm3; (15)Molar Volume: 109.1 cm3; (16)Surface Tension: 63.8 dyne/cm; (17)Density: 2.252 g/cm3; (18)Flash Point: 146.2 °C; (19)Enthalpy of Vaporization: 64.86 kJ/mol; (20)Boiling Point: 318.1 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-05 mmHg at 25 °C.
Preparation: this chemical is prepared by But-2-yne-1,4-diol. The reaction needs reagents V2O5, H2O2 and solvent Acetonitrile. The reaction time is 1.5 h with reaction temperature of 5 °C. The yield is about 46 %.
Uses: it is used to produce other chemicals. For example, it is used to produce 3,4-Bibromo-furan. This reaction needs reagent H2SO4. Meanwhile, it needs solvent H2O. The reaction time is 4 h with reaction temperature of 140 °C. The yield is about 56 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Br\C(=C(\Br)CO)CO
(2) InChI: InChI=1/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2/b4-3+
(3) InChIKey: MELXIJRBKWTTJH-ONEGZZNKBL