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| CAS No.: | 90-02-8 |
|---|---|
| Name: | Salicylaldehyde |
| Article Data: | 426 |
| Molecular Structure: | |
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| Formula: | C7H6O2 |
| Molecular Weight: | 122.123 |
| Synonyms: | Salicylaldehyde;Salicylaldehyde(8CI);2-Formylphenol;2-Hydroxybenzaldehyde;NSC 112278;NSC 49178;NSC 83559;NSC 83560;NSC 83561;NSC 83562;NSC 97202;Salicylal;Salicylic aldehyde;o-Formylphenol;o-Hydroxybenzaldehyde; |
| EINECS: | 201-961-0 |
| Density: | 1.226 g/cm3 |
| Melting Point: | 1-2 °C(lit.) |
| Boiling Point: | 193.7 °C at 760 mmHg |
| Flash Point: | 76.7 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | colourless to yellow oily liquid with a bitter almond odour |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 68-36/37/38-20/21/22 |
| Safety: | 26-36/37/39 |
| Transport Information: | 220kgs |
| PSA: | 37.30000 |
| LogP: | 1.20470 |
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Specification
The Salicylaldehyde, with the CAS registry number 90-02-8 and EINECS registry number 201-961-0, has the systematic name of 2-hydroxybenzaldehyde. It is a kind of colourless to yellow oily liquid with a bitter almond odour, and belongs to the following product categories: Aromatic Aldehydes & Derivatives (substituted); Amino Group Labeling Reagents for HPLC; Analytical Chemistry; HPLC Labeling Reagents; UV Detection (HPLC Labeling Reagents). The molecular formula of this chemical is C7H6O2.
The Salicylaldehyde is a key precursor to a variety chelating agents, some of which are commercially important. With good sterilizing effect, it is usually used as bactericide. It is used for the determination of primary amine by fluorescence method. And it is also used in the organic synthesis.
The physical properties of Salicylaldehyde are as followings: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 9.79; (6)ACD/BCF (pH 7.4): 8.41; (7)ACD/KOC (pH 5.5): 178.06; (8)ACD/KOC (pH 7.4): 152.87; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 34.88 cm3; (15)Molar Volume: 99.5 cm3; (16)Polarizability: 13.83×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 76.7 °C; (20)Enthalpy of Vaporization: 44.75 kJ/mol; (21)Boiling Point: 193.7 °C at 760 mmHg; (22)Vapour Pressure: 0.329 mmHg at 25°C.
Preparation: It can be prepared from phenol and chloroform by heating with sodium hydroxide or potassium hydroxide in a Reimer-Tiemann reaction:
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You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. 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: C1=CC=C(C(=C1)C=O)O
(2)InChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
(3)InChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | 20mL/kg (20mL/kg) | National Technical Information Service. Vol. OTS0533438, | |
| mouse | LD50 | intraperitoneal | 231mg/kg (231mg/kg) | Chemotherapy Vol. 16, Pg. 371, 1971. | |
| mouse | LD50 | oral | 504mg/kg (504mg/kg) | National Technical Information Service. Vol. OTS0533438, | |
| rabbit | LD50 | skin | 3gm/kg (3000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 903, 1979. | |
| rat | LD50 | oral | 520mg/kg (520mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 903, 1979. | |
| rat | LD50 | skin | 600mg/kg (600mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 903, 1979. | |
| rat | LD50 | subcutaneous | 900mg/kg (900mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 903, 1979. |