3,5-DIACETOXYBENZOIC ACID

The IUPAC name of 3,5-Diacetoxybenzoic acid is 3,5-diacetyloxybenzoic acid. With the CAS registry number 35354-29-1, it is also named as 3,5-Bis(acetyloxy)benzoic acid. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; Building Blocks for Dendrimers; Functional Materials. Besides, it is solid, which should be sealed in a cool and dry place. In addition, its molecular formula is C₁₁H₁₀O₆ and molecular weight is 238.19.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 55.86 cm³; (15)Molar Volume: 177.2 cm³; (16)Polarizability: 22.14×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.344 g/cm³; (19)Flash Point: 160.4 °C; (20)Melting Point: 158-160 °C; (21)Enthalpy of Vaporization: 69.64 kJ/mol; (22)Boiling Point: 408.4 °C at 760 mmHg; (23)Vapour Pressure: 2.1E-07 mmHg at 25 °C.

Preparation of 3,5-Diacetoxybenzoic acid: this chemical can be prepared by the reaction of acetic acid anhydride with 3,5-dihydroxy-benzoic acid.



This reaction needs pyridine. The yield is 90 %.

Uses of 3,5-Diacetoxybenzoic acid: it can react with 5,6-diamino-3-methyl-1-phenyl-1H-pyrimidine-2,4-dione to get acetic acid 3-acetoxy-5-(6-amino-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydro-pyrimidin-5-ylcarbamoyl)-phenyl ester.



This reaction needs Et₃N, DPP-Cl and CH₂Cl₂ at temperature of 0 °C for 4 hours. The yield is 63.4 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(Oc1cc(cc(OC(=O)C)c1)C(=O)O)C
(2)InChI: InChI=1/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
(3)InChIKey: QBTDQJMLMVEUTQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
(5)Std. InChIKey: QBTDQJMLMVEUTQ-UHFFFAOYSA-N