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| CAS No.: | 89-56-5 |
|---|---|
| Name: | 5-Methylsalicylic acid |
| Molecular Structure: | |
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| Formula: | C8H8O3 |
| Molecular Weight: | 152.15 |
| Synonyms: | 2,5-Cresoticacid (8CI);2-Hydroxy-5-methylbenzoic acid;5-Methyl-2-hydroxybenzoic acid;5-Methylsalicylic acid;6-Hydroxy-3-methylbenzoic acid;6-Hydroxy-m-toluicacid;NSC 38518;p-Cresotic acid;p-Cresotinic acid;p-Homosalicylic acid;a-Cresotinic acid; |
| EINECS: | 201-918-6 |
| Density: | 1.304 g/cm3 |
| Melting Point: | 163-165 °C(lit.) |
| Boiling Point: | 299.8 °C at 760 mmHg |
| Flash Point: | 149.3 °C |
| Solubility: | 21.9g/L(100 oC) |
| Appearance: | odorless white crystals |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-37/38-41-36/37/38 |
| Safety: | 26-36/39-22-36 |
| PSA: | 57.53000 |
| LogP: | 1.39880 |
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Specification
This chemical is called Benzoic acid, 2-hydroxy-5-methyl-, and its systematic name is 2-hydroxy-5-methylbenzoic acid. With the molecular formula of C8H8O3, its molecular weight is 152.15. The CAS registry number of this chemical is 89-56-5. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids.
Other characteristics of the Benzoic acid, 2-hydroxy-5-methyl- can be summarised as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.39; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 39.88 cm3; (15)Molar Volume: 116.6 cm3; (16)Polarizability: 15.81×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.304 g/cm3; (19)Flash Point: 149.3 °C; (20)Enthalpy of Vaporization: 57 kJ/mol; (21)Boiling Point: 299.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00052 mmHg at 25°C.
Production method of this chemical: The could be obtained by the reactants of tetrachloromethane and 4-methyl-phenol. This reaction needs the reagent of aq. KOH, copper. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. Don't breathe dust. 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: O=C(O)c1cc(ccc1O)C
2.InChI: InChI=1/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
3.InChIKey: DLGBEGBHXSAQOC-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 300mg/kg (300mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976. Link to PubMed | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: ANALGESIA | Acta Pharmaceutica Suecica. Vol. 7, Pg. 289, 1970. Link to PubMed |