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CAS No.: | 35450-36-3 |
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Name: | METHYL 2-BROMO-5-METHOXYBENZOATE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C9H9BrO3 |
Molecular Weight: | 245.073 |
Synonyms: | m-Anisicacid, 6-bromo-, methyl ester (6CI);2-Bromo-5-methoxybenzoic acid methyl ester; |
EINECS: | -0 |
Density: | 1.463 g/cm3 |
Boiling Point: | 291.9 °C at 760 mmHg |
Flash Point: | 130.4 °C |
Solubility: | Not miscible in water. |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
Transport Information: | UN 2810 6.1/PG 3 |
PSA: | 35.53000 |
LogP: | 2.24430 |
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The Benzoic acid,2-bromo-5-methoxy-, methyl ester, with the CAS registry number 35450-36-3, has the systematic name of methyl 2-bromo-5-methoxybenzoate. It belongs to the following product categories: Blocks; Bromides; Carboxes; Aromatic Esters; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds; C8 to C9; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C9H9BrO3.
The characteristics of Benzoic acid,2-bromo-5-methoxy-, methyl ester are as followings: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 65.49; (6)ACD/BCF (pH 7.4): 65.49; (7)ACD/KOC (pH 5.5): 694.46; (8)ACD/KOC (pH 7.4): 694.46; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 52.39 cm3; (15)Molar Volume: 167.5 cm3; (16)Polarizability: 20.77×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.462 g/cm3; (19)Flash Point: 130.4 °C; (20)Enthalpy of Vaporization: 53.14 kJ/mol; (21)Boiling Point: 291.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00189 mmHg at 25°C.
Preparation of Benzoic acid,2-bromo-5-methoxy-, methyl ester: This chemical can be prepared by methanol and 2-bromo-5-methoxy-benzoic acid. The reaction will need reagent HCl, and the yield is about 75%.
Uses of Benzoic acid,2-bromo-5-methoxy-, methyl ester: It can react with ethene to produce 5-methoxy-2-vinyl-benzoic acid methyl ester. This reaction will need reagent tri-o-tolylphosphine and Et3N , catalyst Pd(II) acetate, and the menstruum acetonitrile. The reaction time is 24 hours with temperature of 120°C, and the yield is about 84%
You should be cautious while dealing with this chemical. It is toxic if swallowed. Therefore, if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1cc(OC)ccc1Br
(2)InChI: InChI=1/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
(3)InChIKey: VRTQLDFCPNVQNT-UHFFFAOYAS