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50-85-1

Basic Information
CAS No.: 50-85-1
Name: 4-Methylsalicylic acid
Article Data: 60
Molecular Structure:
Molecular Structure of 50-85-1 (4-Methylsalicylic acid)
Formula: C8H8O3
Molecular Weight: 152.15
Synonyms: 2,4-Cresoticacid (8CI);2-Hydroxy-4-methylbenzoic acid;2-Hydroxy-p-toluic acid;4-Methyl-2-hydroxybenzoic acid;NSC 16634;m-Cresoticacid;m-Cresotinic acid;m-Homosalicylic acid;p-Methylsalicylic acid;g-Cresoticacid;
EINECS: 200-068-3
Density: 1.304 g/cm3
Melting Point: 173-177 °C(lit.)
Boiling Point: 315.2 °C at 760 mmHg
Flash Point: 158.6 °C
Solubility: Soluble in water 10 g/L @ 20℃.
Appearance: white to greyish-beige powder
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 22-36/37/38
Safety: 26-37/39
PSA: 57.53000
LogP: 1.39880
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Specification

The IUPAC name of 4-Methylsalicylic Acid is 2-hydroxy-4-methylbenzoic acid. With the CAS registry number 50-85-1, it is also named as 2-Hydroxy-p-toluic acid; gamma-Cresotic acid. The product's categories are aromatic carboxylic acids, amides and anilides, anhydrides & salts. It is white to greyish-beige powder.  

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.42; (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)Index of Refraction: 1.599; (13)Molar Refractivity: 39.88 cm3; (14)Molar Volume: 116.6 cm3; (15)Polarizability: 15.81×10-24 cm3; (16)Surface Tension: 58 dyne/cm; (17)Enthalpy of Vaporization: 58.75 kJ/mol; (18)Vapour Pressure: 0.000188 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 12; (21)Exact Mass: 152.047344; (22)MonoIsotopic Mass: 152.047344; (23)Topological Polar Surface Area: 57.5; (24)Heavy Atom Count: 11.
 
Uses of 4-Methylsalicylic Acid: 1.It reacts with methanol to get 2-hydroxy-4-methyl-benzoic acid methyl ester. This reaction needs reagent H2SO4 at temperature of 70 °C.



2.It also reacts with 2-hydroxyamino-phenol to obtain 2-benzooxazol-2-yl-5-methyl-phenol. This reaction needs reagent polyphosphoric acid at temperature of 150-180 °C. The reaction time is 8 hours. The yield is 27%.

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, 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, gloves and eye/face protection. 

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)c1ccc(cc1O)C;
2. InChI: InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11).

The following is the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1800mg/kg (1800mg/kg)   Acta Pharmaceutica Suecica. Vol. 7, Pg. 289, 1970.