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CAS No.: | 487-70-7 |
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Name: | 2,4,6-TRIHYDROXYBENZALDEHYDE |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C7H6O4 |
Molecular Weight: | 154.122 |
Synonyms: | Formylphloroglucinol;NSC 38610;Phloroglucinaldehyde; |
EINECS: | 207-663-7 |
Density: | 1.598 g/cm3 |
Melting Point: | 195 °C (dec.)(lit.) |
Boiling Point: | 319.1 °C at 760 mmHg |
Flash Point: | 161 °C |
Solubility: | Soluble in water. |
Appearance: | pale pink crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 77.76000 |
LogP: | 0.61590 |
1,3,5-Trihydroxybenzene dihydrate
N,N-dimethyl-formamide
2,4,6-trihydroxybenzaldehyde
Conditions | Yield |
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With trichlorophosphate In ethyl acetate at 20℃; for 1h; Vilsmeier-Haack Formylation; Cooling with ice; | 98% |
3,5-dihydroxyphenol
N,N-dimethyl-formamide
2,4,6-trihydroxybenzaldehyde
Conditions | Yield |
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Stage #1: 3,5-dihydroxyphenol; N,N-dimethyl-formamide With oxalyl dichloride In acetonitrile at 0℃; for 0.5h; Stage #2: With water at 80℃; for 2h; | 96% |
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 0 - 25℃; for 0.5h; Vilsmeier-Haack Formylation; Stage #2: 3,5-dihydroxyphenol In 1,4-dioxane at 0 - 25℃; for 3h; Vilsmeier-Haack Formylation; Inert atmosphere; | 95% |
With trichlorophosphate In ethyl acetate at 0 - 20℃; for 2h; Vilsmeier-Haack Formylation; Inert atmosphere; | 92% |
Conditions | Yield |
---|---|
With trichlorophosphate In N,N-dimethyl-formamide at 0 - 20℃; for 4h; Inert atmosphere; | 80% |
With hydrogenchloride; diethyl ether; mercury(II) fulminate Hydroysierung des Oxims; |
2,4,6-trihydroxybenzaldehyde
Conditions | Yield |
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With water In methanol at 20℃; for 4h; Hydrolysis; | 79.2% |
Conditions | Yield |
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With hydrogenchloride | |
With hydrogenchloride; diethyl ether; zinc(II) chloride Beim Kochen des Reaktionsprodukts mit Wasser; |
Conditions | Yield |
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With hydrogenchloride | |
With hydrogenchloride; diethyl ether Erwaermen des ausfallenden salzsauren Aldimids mit Wasser und Schwefelsaeure; |
Conditions | Yield |
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With diethyl ether; trichlorophosphate und Zerlegen des Reaktionsproduktes mit Wasser; |
3,5-dihydroxyphenol
dichloromethyl-methyl sulfide
2,4,6-trihydroxybenzaldehyde
Conditions | Yield |
---|---|
(i) ZnCl2, Et2O, (ii) aq. HCl; Multistep reaction; |
Conditions | Yield |
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With sodium hydroxide In water for 1h; Heating; |
Conditions | Yield |
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With 18-crown-6 ether In tetrahydrofuran; toluene Product distribution; -10 deg C, then room temp.; |
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The 2,4,6-Trihydroxybenzaldehyde with the CAS number 487-70-7 is also called Benzaldehyde,2,4,6-trihydroxy-. Its molecular formula is C7H6O4. The EINECS registry number is 207-663-7. The product category is Aromatic Aldehydes & Derivatives (substituted). This chemical is pale pink crystalline powder.
The properties of the chemical are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 6.36; (6)ACD/BCF (pH 7.4): 2.09; (7)ACD/KOC (pH 5.5): 129.96; (8)ACD/KOC (pH 7.4): 42.73; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76Å2; (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)Enthalpy of Vaporization: 58.29 kJ/mol; (19)Vapour Pressure: 0.000186 mmHg at 25°C.
Uses: This chemical can prepare 2-methyl-phloroglucinol. This reaction needs reagent H2, catalyst 5percent Pd/C and solvent acetic acid.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should 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)cc(O)cc1O
(2)InChI: InChI=1/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
(3)InChIKey: BTQAJGSMXCDDAJ-UHFFFAOYAU
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 3200mg/kg (3200mg/kg) | Biochemical Journal. Vol. 34, Pg. 1196, 1940. |