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| CAS No.: | 99-58-1 |
|---|---|
| Name: | 3-BROMO-4-METHOXYBENZOIC ACID |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C8H7BrO3 |
| Molecular Weight: | 231.046 |
| Synonyms: | 3-BromoAnisicacid (4CI);p-Anisic acid, 3-bromo- (6CI,7CI,8CI);3-Bromo-4-methoxybenzoicacid;3-Bromo-p-anisic acid; |
| EINECS: | 202-768-4 |
| Density: | 1.625 g/cm3 |
| Melting Point: | 220-222 °C(lit.) |
| Boiling Point: | 326 °C at 760 mmHg |
| Flash Point: | 151 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 46.53000 |
| LogP: | 2.15590 |
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Specification
This chemical is called Benzoic acid, 3-bromo-4-methoxy-, and its IUPAC name is 3-bromo-4-methoxybenzoic acid. With the molecular formula of C8H7BrO3, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Alkyloxy Compounds & Phenylacetates; Bromine Compounds. The CAS registry number of this chemical is 99-58-1. In addition, this chemical should be sealed in the cool and dry place, away from oxides and alkali.
Other characteristics of the Benzoic acid, 3-bromo-4-methoxy- can be summarised as followings: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.5; (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: 1.583; (14)Molar Refractivity: 47.55 cm3; (15)Molar Volume: 142.1 cm3; (16)Polarizability: 18.85×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.625 g/cm3; (19)Flash Point: 151 °C; (20)Enthalpy of Vaporization: 59.98 kJ/mol; (21)Boiling Point: 326 °C at 760 mmHg; (22)Vapour Pressure: 9.02E-05 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-bromo-4-methoxy- could be obtained by the reactant of 4-methoxy-benzoic acid. This reaction needs the reagent of bromine.
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Uses of this chemical: The Benzoic acid, 3-bromo-4-methoxy- could react with (2-cyano-phenyl)-acetonitrile, and obtain the 5-methoxy-2-oxo-1,2-dihydro-dibenzo[cd,g]indole-6-carbonitrile. This reaction needs the reagent of LDA, and the solvent of tetrahydrofuran. The yield is 44 %.
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You can still convert the following datas into molecular structure:
1.SMILES: Brc1cc(ccc1OC)C(=O)O
2.InChI: InChI=1/C8H7BrO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
3.InChIKey: BBPZABXVRBFWGD-UHFFFAOYAE