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| CAS No.: | 3328-70-9 |
|---|---|
| Name: | 4-HYDROXYISOPHTHALALDEHYDE |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C8H6O3 |
| Molecular Weight: | 150.134 |
| Synonyms: | Isophthalaldehyde,4-hydroxy- (7CI,8CI);2,4-Diformylphenol;3-Formyl-4-hydroxybenzaldehyde;4-Hydroxybenzene-1,3-dicarboxaldehyde;4-Hydroxyisophthalaldehyde;5-Formylsalicylaldehyde; |
| Density: | 1.35 g/cm3 |
| Melting Point: | 109 °C |
| Boiling Point: | 266 °C at 760mmHg |
| Flash Point: | 128.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.37000 |
| LogP: | 1.01720 |
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Specification
The 4-Hydroxyisophthalaldehyde is an organic compound with the formula C8H6O3. The IUPAC name of this chemical is 4-hydroxybenzene-1,3-dicarbaldehyde. With the CAS registry number 3328-70-9, it is also named as 1,3-Benzenedicarboxaldehyde, 4-hydroxy-. This chemical is stable under normal temperature and pressure. Additionally, it should be sealed in the container and stored in the ventilate and dry place with the temperature of 2-8°C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 10.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 170.53; (8)ACD/KOC (pH 7.4): 8.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 41.64 cm3; (14)Molar Volume: 111.1 cm3; (15)Polarizability: 16.5×10-24 cm3; (16)Surface Tension: 62.3 dyne/cm; (17)Enthalpy of Vaporization: 52.43 kJ/mol; (18)Vapour Pressure: 0.00538 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 6; (21)Exact Mass: 150.031694; (22)MonoIsotopic Mass: 150.031694; (23)Topological Polar Surface Area: 54.4; (24)Complexity: 155.
Preparation of 4-Hydroxyisophthalaldehyde: It can be obtained by 1,3,5,7-tetraaza-adamantane and 4-hydroxy-benzaldehyde. This reaction needs reagent TFA at temperature of 65 - 98 °C. The reaction time is 24 hours. The yield is 39%.
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Uses of 4-Hydroxyisophthalaldehyde: It can react with 1,3,3-trimethyl-2-methylene-2,3-dihydro-indole to get 1',3',3'-trimethyl-1',3'-dihydro-sπro[chromene-2,2'-indole]-6-carbaldehyde. This reaction which is a kind of addition reaction needs solvent ethanol by heating. The yield is 97%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cc(ccc1O)C=O
2. InChI:InChI=1/C8H6O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-5,11H
3. InChIKey:FEUATHOQKVGPEK-UHFFFAOYAM