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| CAS No.: | 584-87-2 |
|---|---|
| Name: | 3-FORMYL-4-HYDROXYBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H6O4 |
| Molecular Weight: | 166.133 |
| Synonyms: | Isophthalaldehydicacid, 4-hydroxy- (6CI);3-Formyl-4-hydroxybenzoic acid;5-Carboxysalicylaldehyde;NSC 115705;4-Hydroxy-5-formylbenzoic acid; |
| Density: | 1.482 g/cm3 |
| Melting Point: | 246-250 °C(lit.) |
| Boiling Point: | 345.5 °C at 760 mmHg |
| Flash Point: | 177 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/38 |
| Safety: | 26-36/37 |
| PSA: | 74.60000 |
| LogP: | 0.90290 |
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Specification
The Benzoic acid,3-formyl-4-hydroxy-, with the CAS registry number 584-87-2, is also known as 5-Carboxysalicylaldehyde. This chemical's molecular formula is C8H6O4 and molecular weight is 166.13. What's more, its systematic name is 3-Formyl-4-hydroxybenzoic acid and it belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aldehydes; C8; Carbonyl Compounds. The product should be sealed and stored in containers which are placed in ventilated and dry places. It should be protected from light.
Physical properties of Benzoic acid,3-formyl-4-hydroxy- are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 41.81 cm3; (14)Molar Volume: 112 cm3; (15)Polarizability: 16.57×10-24 cm3; (16)Surface Tension: 74.7 dyne/cm; (17)Density: 1.482 g/cm3; (18)Flash Point: 177 °C; (19)Enthalpy of Vaporization: 62.22 kJ/mol; (20)Boiling Point: 345.5 °C at 760 mmHg; (21)Vapour Pressure: 2.32E-05 mmHg at 25°C.
Uses of Benzoic acid,3-formyl-4-hydroxy-: it can be used to produce 3-formyl-4-hydroxy-benzoic acid methyl ester by heating. It will need reagent sulfuric acid and the yield is about 66%.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and it is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C=O)O
(2)InChI: InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)
(3)InChIKey: NXZBZWZORYEIJL-UHFFFAOYSA-N