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| CAS No.: | 2144-08-3 |
|---|---|
| Name: | 2,3,4-Trihydroxybenzaldehyde |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6O4 |
| Molecular Weight: | 154.122 |
| Synonyms: | 3,4-Dihydroxysalicylaldehyde;NSC 22595;benzaldehyde, 2,3,4-trihydroxy-; |
| EINECS: | 218-404-2 |
| Density: | 1.598 g/cm3 |
| Melting Point: | 159-161 °C(lit.) |
| Boiling Point: | 301.9 °C at 760 mmHg |
| Flash Point: | 150.6 °C |
| Solubility: | 1.541g/L at 25℃ |
| Appearance: | light brown to beige-brown powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-36 |
| PSA: | 77.76000 |
| LogP: | 0.61590 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 2144-08-3
2,3,4-trihydroxybenzylaldehyde
| Conditions | Yield |
|---|---|
| With water Reflux; | 94.6% |
- 864131-95-3
N,N'-diphenylformamidine
- 87-66-1
2-hydroxyresorcinol
- 2144-08-3
2,3,4-trihydroxybenzylaldehyde
| Conditions | Yield |
|---|---|
| at 110℃; und Kochen des Reaktionsprodukts mit Natronlauge; |
| Conditions | Yield |
|---|---|
| With diethyl ether; trichlorophosphate Zerlegen des ausgeschiedenen salzsauren Pyrogallolaldehydanilins durch Erwaeemen mit verd. Natronlauge; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; aluminium trichloride; benzene at 40℃; Zersetzung mit Eiswasser; | |
| With hydrogenchloride; diethyl ether; zinc(II) chloride Zersetzung des sich ausscheidenden salzsauren Aldimids mit siedendem Wasser; | |
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; diethyl ether; mercury(II) fulminate Zerlegen des dabei erhaltenen Oxims durch Kochen mit verd. Schwefelsaeure; | |
| With hydrogenchloride; diethyl ether; mercury(II) fulminate Zerlegen des dabei erhaltenen Oxims durch Kochen mit verd. Schwefelsaeure; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; methanol for 4h; Reflux; |
- 109103-74-4
2,3,4-Trihydroxy-benzaldehyd-p-tolylimin
A
- 2144-08-3
2,3,4-trihydroxybenzylaldehyde
B
- 106-49-0
p-toluidine
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate | |
| Multi-step reaction with 2 steps 1: [bis(acetoxy)iodo]benzene 2: sodium tetrahydroborate; methanol View Scheme |
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: triethylamine / tert-butyl methyl ether / Reflux 2: aluminum (III) chloride / tert-butyl methyl ether / 0 - 5 °C 3: water / Reflux View Scheme |
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Specification
The 2,3,4-Trihydroxybenzaldehyde, with the CAS registry number 2144-08-3 and EINECS registry number 218-404-2, it is also known as Pyrogallol-4-carboxaldehyde. It is a kind of light brown to beige-brown powder which is sensitive to air, and belongs to the following product categories: Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde. The molecular formula of this chemical is C7H6O4. What's more, it is used as the intermediate of benserazide.
The physical properties of 2,3,4-Trihydroxybenzaldehyde are as following: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 5.2; (6)ACD/BCF (pH 7.4): 2.15; (7)ACD/KOC (pH 5.5): 112.68; (8)ACD/KOC (pH 7.4): 46.7; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.734; (14)Molar Refractivity: 38.65 cm3; (15)Molar Volume: 96.3 cm3; (16)Polarizability: 15.32×10-24cm3; (17)Surface Tension: 90.5 dyne/cm; (18)Density: 1.598 g/cm3; (19)Flash Point: 150.6 °C; (20)Enthalpy of Vaporization: 56.37 kJ/mol; (21)Boiling Point: 301.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000573 mmHg at 25°C.
Uses of 2,3,4-Trihydroxybenzaldehyde: It can react with formaldehyde to produce 2,3,4-trihydroxy-5-hydroxymethylbenzaldehyde. This reaction will need reagent 4% NaOH. The reaction time is 3 hours with ambient temperature, and the yield is about 34%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(O)c(O)c(O)cc1
(2)InChI: InChI=1/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
(3)InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYAE
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2195mg/kg (2195mg/kg) | International Journal of Andrology. Vol. 10, Pg. 741, 1987. |