1,3-Benzodioxole-5-carboxylicacid

The 1,3-Benzodioxole-5-carboxylicacid, with the CAS registry number 94-53-1 and EINECS registry number 202-342-8, is also called 3,4-Methylenedioxybenzoic Acid. It is a kind of white to light yellow crystal power, and belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzodiozoles, Benzodioxines & Benzodioxepines; Carboxylic Acids; Benzodiozoles, Benzodioxines & Benzodioxepines; Carboxylic Acids. And the molecular formula of the chemical is C₈H₆O₄.

The characteristics of 1,3-Benzodioxole-5-carboxylicacid are as followings: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.72; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 39.34 cm³; (15)Molar Volume: 113.1 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 67.8 dyne/cm; (18)Density: 1.468 g/cm³; (19)Flash Point: 139.6 °C; (20)Enthalpy of Vaporization: 59.82 kJ/mol; (21)Boiling Point: 324.6 °C at 760 mmHg; (22)Vapour Pressure: 9.95E-05 mmHg at 25°C.

Preparation of 1,3-Benzodioxole-5-carboxylicacid: This chemical can be prepared by benzo[1,3]dioxol-5-yl-methanol. The reaction will need reagent NaH and pyrazole, and the menstruum tetrahydrofuran. The reaction time is 20 hours with ambient temperature, and the yield is about 97%. 

Uses of 1,3-Benzodioxole-5-carboxylicacid: It can react with methanol to produce benzo[1,3]dioxole-5-carboxylic acid methyl ester. This reaction will need reagent H₂SO₄. The reaction time is 18 hours with heating, and the yield is about 83.3%.  

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it is also harmful if swallowed. WHat's more, it may cause serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc2OCOc2c1
(2)InChI: InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
(3)InChIKey: VDVJGIYXDVPQLP-UHFFFAOYAN

The toxicity data is as follows: