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| CAS No.: | 13130-23-9 |
|---|---|
| Name: | 3,5-DIBROMO-2-METHOXYBENZOIC ACID |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H6Br2O3 |
| Molecular Weight: | 309.942 |
| Synonyms: | o-Anisicacid, 3,5-dibromo- (6CI,7CI,8CI);3,5-Dibromo-2-methoxybenzoic acid; |
| Density: | 1.957 g/cm3 |
| Melting Point: | 198-200 °C |
| Boiling Point: | 373.326 °C at 760 mmHg |
| Flash Point: | 179.581 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 46.53000 |
| LogP: | 2.91840 |
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Specification
The systematic name of 3,5-Dibromo-2-methoxybenzoic acid is 3,5-dibromo-2-methoxybenzoic acid. With the CAS registry number 13130-23-9, it is also named as Benzoic acid,3,5-dibromo-2-methoxy-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. In addition, its molecular formula is C8H6Br2O3 and molecular weight is 309.94.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 55.24 cm3; (15)Molar Volume: 158.3 cm3; (16)Polarizability: 21.89×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.957 g/cm3; (19)Flash Point: 179.6 °C; (20)Melting Point: 198-200 °C; (21)Enthalpy of Vaporization: 65.47 kJ/mol; (22)Boiling Point: 373.3 °C at 760 mmHg; (23)Vapour Pressure: 3.1E-06 mmHg at 25 °C.
Preparation of 3,5-Dibromo-2-methoxybenzoic acid: this chemical can be prepared by 3,5-dibromo-2-methoxy-benzoic acid methyl ester.
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This reaction needs KOH, methanol and H2O by heating for 4 hours. The yield is 96 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(Br)cc(c1OC)C(=O)O
(2)InChI: InChI=1/C8H6Br2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
(3)InChIKey: GDGFGZWIQSUSAX-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H6Br2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
(5)Std. InChIKey: GDGFGZWIQSUSAX-UHFFFAOYSA-N