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| CAS No.: | 56518-42-4 |
|---|---|
| Name: | 4-Bromo-3,5-dimethoxybenzoic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H9BrO4 |
| Molecular Weight: | 261.072 |
| Synonyms: | Benzoicacid, 4-bromo-3,5-dimethoxy-;3,5-Dimethoxy-4-bromobenzoicacid; |
| Density: | 1.571 g/cm3 |
| Melting Point: | 254-258 °C(lit.) |
| Boiling Point: | 371.2 °C at 760 mmHg |
| Flash Point: | 178.3 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 55.76000 |
| LogP: | 2.16450 |
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Specification
This product is an organic compound with the formula C9H9BrO4. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; C9; Carbonyl Compounds; Carboxylic Acids. The IUPAC name of this chemical is 4-Bromo-3,5-dimethoxybenzoic acid. With the CAS registry number 56518-42-4, it is also named as Benzoicacid, 4-bromo-3,5-dimethoxy-. In addition, the molecular weight is 261.07. It can be used in organic synthesis. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 4-Bromo-3,5-dimethoxybenzoic acid are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.69; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.23 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 21.49×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.571 g/cm3; (19)Flash Point: 178.3 °C; (20)Enthalpy of Vaporization: 65.22 kJ/mol; (21)Boiling Point: 371.2 °C at 760 mmHg; (22)Vapour Pressure: 3.63E-06 mmHg at 25°C.
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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(OC)cc(cc1OC)C(=O)O
(2)Std. InChI: InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: JNFZULSIYYVRJO-UHFFFAOYSA-N