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| CAS No.: | 635-93-8 |
|---|---|
| Name: | 5-Chlorosalicylaldehyde |
| Article Data: | 92 |
| Molecular Structure: | |
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| Formula: | C7H5ClO2 |
| Molecular Weight: | 156.569 |
| Synonyms: | Salicylaldehyde,5-chloro- (6CI,7CI,8CI);2-Hydroxy-5-chlorobenzaldehyde;3-Chloro-6-hydroxybenzaldehyde;4-Chloro-2-formylphenol;5-Chloro-2-hydroxybenzaldehyde;5-Chloro-o-salicylaldehyde;NSC 3811; |
| EINECS: | 211-244-4 |
| Density: | 1.404 g/cm3 |
| Melting Point: | 100-102 °C(lit.) |
| Boiling Point: | 228.8 °C at 760 mmHg |
| Flash Point: | 92.2 °C |
| Solubility: | soluble in alcohol, slightly soluble in water |
| Appearance: | white to very slightly yellow crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-24/25-36/37/39 |
| Transport Information: | UN 2811/6.1/PG III |
| PSA: | 37.30000 |
| LogP: | 1.85810 |
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Consensus Reports
Specification
The IUPAC name of 5-Chlorosalicylaldehyde is 5-chloro-2-hydroxybenzaldehyde. With the CAS registry number 635-93-8, it is also named as Benzaldehyde, 5-chloro-2-hydroxy-. The product's categories are Fine Chemical & Intermediates; Alcohols and Derivatives; Carbonyl Compounds; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Adehydes, Acetals & Ketones; Chlorine Compounds; Phenols; Aldehydes; C7; Carbonyl Compounds. It is white to very slightly yellow crystalline powder which is soluble in alcohol and slightly soluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 52.68; (6)ACD/BCF (pH 7.4): 36.01; (7)ACD/KOC (pH 5.5): 593.23; (8)ACD/KOC (pH 7.4): 405.57; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 39.78 cm3; (14)Molar Volume: 111.4 cm3; (15)Polarizability: 15.77×10-24 cm3; (16)Surface Tension: 54.7 dyne/cm; (17)Enthalpy of Vaporization: 48.43 kJ/mol; (18)Vapour Pressure: 0.0477 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 155.997807; (22)MonoIsotopic Mass: 155.997807; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 10; (25)Complexity: 127.
Preparation of 5-Chlorosalicylaldehyde: Heating salicylaldehyde and inlet chlorine.The reaction solution is bright yellow. Adding alcohol to make resultant dissolve. After cooling, we get crystallization. Then we can get the product by filtration and drying.
Uses of 5-Chlorosalicylaldehyde: It can form a stable yellow Schiff bases with the amine. which is used as protecting group in the peptide synthesis. It is also used as intermediate in the synthesis of medicine, spices and dyes. Besides, it can react with malonic acid diethyl ester to get 6-chloro-2-oxo-2H-chromene-3-carboxylic acid ethyl ester.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. 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, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(C=O)c(O)cc1
2. InChI:InChI=1/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
3. InChIKey:FUGKCSRLAQKUHG-UHFFFAOYAF
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05073, |