Benzoic acid,5-acetyl-2-hydroxy-

The IUPAC name of 5-Acetylsalicylic acid is 5-acetyl-2-hydroxybenzoic acid. With the CAS registry number 13110-96-8, it is also named as Benzoic acid, 5-acetyl-2-hydroxy-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het. It is white solid which is stable under normal temperature and pressure. 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: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.86; (4)ACD/LogD (pH 7.4): -0.93; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 45.09 cm³; (14)Molar Volume: 131.9 cm³; (15)Polarizability: 17.87×10^-24 cm³; (16)Surface Tension: 61.6 dyne/cm; (17)Enthalpy of Vaporization: 70.19 kJ/mol; (18)Vapour Pressure: 1.46E-07 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 11; (21)Exact Mass: 180.042259; (22)MonoIsotopic Mass: 180.042259; (23)Topological Polar Surface Area: 74.6; (24)Heavy Atom Count: 13; (25)Complexity: 224.

Preparation of 5-Acetylsalicylic acid: It can be obtained by 2-acetoxy-benzoic acid. This reaction needs reagents aluminium chloride and nitrobenzene at the temperature of 60°C.

Uses of 5-Acetylsalicylic acid: It can react with methanol to get 5-acetyl-2-hydroxy-benzoic acid methyl ester. This reaction needs reagent H₂SO₄. The reaction time is 24 hours. The yield is 96%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed, so people should not breathe dust.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(ccc1O)C(=O)C
2. InChI:InChI=1/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13) 
3. InChIKey:NZRDKNBIPVLNHA-UHFFFAOYAG