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- 2-Bromobenzene-1,3-dialdehyde
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Cas Database |
| Name |
2-Bromobenzene-1,3-dialdehyde |
EINECS | N/A |
| CAS No. | 79839-49-9 | Density | 1.652 g/cm3 |
| PSA | 34.14000 | LogP | 2.07410 |
| Solubility | Slightly soluble in water. | Melting Point |
139 °C |
| Formula | C8H5BrO2 | Boiling Point | 298.02 °C at 760 mmHg |
| Molecular Weight | 213.03 | Flash Point | 121.394 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
1-Bromo-2,6-diformylbenzene;2-Bromobenzene-1,3-dialdehyde;2-Bromobenzene-1,3-dicarboxaldehyde;2-Bromoisophthaldehyde; |
Article Data | 15 |
2-Bromobenzene-1,3-dialdehyde Synthetic route
- 25006-88-6
2-bromo-1,3-bis(bromomethyl)benzene
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| With formic acid Heating; | 99% |
- 135590-51-1
1,3-bis(dibromomethyl)-2-bromobenzene
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| With formic acid for 12h; Heating; | 94% |
| With silver nitrate In ethanol; water for 0.666667h; Reflux; Inert atmosphere; | 94% |
| With silver nitrate | 90% |
- 59346-22-4
2,6-bis(hydroxymethyl)bromobenzene
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane at 20℃; Celite; | 92.4% |
| With silica gel; pyridinium chlorochromate In dichloromethane at 20 - 25℃; | 92.4% |
- 576-22-7
2-Bromo-m-xylene
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 2-Bromo-m-xylene With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 3h; Reflux; Stage #2: With water; calcium carbonate In 1,4-dioxane for 72h; Reflux; | 75% |
| With sulfuric acid; bromine 1) h*ν; Multistep reaction; | |
| With hydrogenchloride; sulfuric acid; acetic anhydride 1.) 0 deg C (3 h), 15 deg C (2 h), 2.) dioxane, 4 h; Yield given. Multistep reaction; |
- 905978-05-4
1,3-bis(diacetoxymethyl)-2-bromo-benzene
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| With sulfuric acid In methanol; water at 0℃; | 65% |
| With hydrogenchloride; water In 1,4-dioxane for 4h; Reflux; |
- 22433-91-6
2-bromoisophthalic acid
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: thionyl chloride / 9 h / 100 °C 1.2: 2 h / 20 - 25 °C 2.1: lithium borohydride / diethyl ether; tetrahydrofuran / 20 - 25 °C 2.2: pH 6 - 7 3.1: silica gel; pyridinium chlorochromate / dichloromethane / 20 - 25 °C View Scheme |
- 39622-80-5
1,3-dimethyl 2-bromobenzene-1,3-dicarboxylate
- 79839-49-9
2-bromoisophthalaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: lithium borohydride / diethyl ether; tetrahydrofuran / 20 - 25 °C 1.2: pH 6 - 7 2.1: silica gel; pyridinium chlorochromate / dichloromethane / 20 - 25 °C View Scheme |
- 79839-49-9
2-bromoisophthalaldehyde
- 107-21-1
ethylene glycol
- 777854-95-2
2,2'-(2-bromo-1,3-phenylene)bis(1,3-dioxolane)
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene for 12h; Reflux; Dean-Stark; | 100% |
| With toluene-4-sulfonic acid In toluene | 78% |
| Conditions | Yield |
|---|---|
| With C32H39Br2MgN2(1-)*C16H32LiO4(1+) In chloroform-d1 at 20℃; for 6h; Inert atmosphere; Glovebox; | 99% |
| With C32H39Br2MgN2(1-)*C16H32LiO4(1+) In chloroform-d1 at 20℃; for 2h; Glovebox; Inert atmosphere; chemoselective reaction; | 99 %Spectr. |
| Conditions | Yield |
|---|---|
| Stage #1: C44H64N8; 2-bromoisophthalaldehyde With methanol In dichloromethane for 20h; Inert atmosphere; Schlenk technique; Stage #2: With sodium tetrahydroborate In dichloromethane for 4h; Inert atmosphere; Schlenk technique; | 97% |
2-Bromobenzene-1,3-dialdehyde Specification
The 2-Bromobenzene-1,3-dialdehyde is an organic compound with the formula C8H5BrO2. The IUPAC name of this chemical is 2-bromobenzene-1,3-dicarbaldehyde. With the CAS register number 79839-49-9, it is also named as 1,3-benzenedicarboxaldehyde, 2-bromo-. In addition, the molecular weight is 213.03.
The other characteristics of 2-Bromobenzene-1,3-dialdehyde can be summarized as: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 27; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 369; (8)ACD/KOC (pH 7.4): 369; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 47.449 cm3; (15)Molar Volume: 128.95 cm3; (16)Surface Tension: 52.973 dyne/cm; (17)Enthalpy of Vaporization: 53.791 kJ/mol; (18)Vapour Pressure: 0.001 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 211.947292; (21)MonoIsotopic Mass: 211.947292; (22)Topological Polar Surface Area: 34.1; (23)Heavy Atom Count: 11; (24)Complexity: 142 .
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cccc(C=O)c1Br
2. InChI:InChI=1/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
3. InChIKey:RZUSSKMZLHKMHU-UHFFFAOYAF
4. Std. InChI:InChI=1S/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
5. Std. InChIKey:RZUSSKMZLHKMHU-UHFFFAOYSA-N
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