2-BROMO-4,5-METHYLENEDIOXYCINNAMIC ACID

The CAS register number of 2-Propenoic acid,3-(6-bromo-1,3-benzodioxol-5-yl)- is 27452-00-2. It also can be called as 6-Bromo-3,4-methylenedioxycinnamic acid and the systematic name about this chemical is (2E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoic acid. The molecular formula about this chemical is C₁₀H₇BrO₄ and the molecular weight is 271.06. It belongs to the following product categories which include Aromatic Cinnamic Acids, Esters and Derivatives and so on.

Physical properties about 2-Propenoic acid,3-(6-bromo-1,3-benzodioxol-5-yl)- are: (1)ACD/LogP: 3.44; (2)ACD/LogD (pH 5.5): 1.98; (3)ACD/LogD (pH 7.4): 0.24; (4)ACD/BCF (pH 5.5): 8.42; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 61.62; (7)ACD/KOC (pH 7.4): 1.11; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.76 Å²; (12)Index of Refraction: 1.679; (13)Molar Refractivity: 57.55 cm³; (14)Molar Volume: 152.3 cm³; (15)Polarizability: 22.81x10^-24cm³; (16)Surface Tension: 68.1 dyne/cm; (17)Density: 1.778 g/cm³; (18)Flash Point: 200.1 °C; (19)Enthalpy of Vaporization: 69.51 kJ/mol; (20)Boiling Point: 407.3 °C at 760 mmHg; (21)Vapour Pressure: 2.3E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide, soda. If you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\c1cc2OCOc2cc1Br
(2)InChI: InChI=1/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+
(3)InChIKey: FIFYPFARGVBVGX-OWOJBTEDBH
(4)Std. InChI: InChI=1S/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+
(5)Std. InChIKey: FIFYPFARGVBVGX-OWOJBTEDSA-N