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| CAS No.: | 1129-28-8 |
|---|---|
| Name: | Methyl 3-(bromomethyl)benzoate |
| Article Data: | 59 |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | m-Toluicacid, a-bromo-, methyl ester(6CI,7CI,8CI);3-(Bromomethyl)benzoic acid methyl ester;3-Carbomethoxybenzyl bromide;3-Methoxycarbonylbenzyl bromide;Methylm-(bromomethyl)benzoate;Methyl a-bromo-m-toluate;m-(Bromomethyl)benzoic acid methyl ester;m-(Methoxycarbonyl)benzyl bromide;m-Carbomethoxybenzyl bromide;3-(Bromomethyl)phenylacetic acid; |
| EINECS: | 419-100-4 |
| Density: | 1,47 g/cm3 |
| Melting Point: | 43-46 °C |
| Boiling Point: | 288.7 °C at 760 mmHg |
| Flash Point: | 128.4 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | white crystalline powder or crystals |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 22-34-43 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 26.30000 |
| LogP: | 2.36810 |
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Specification
The Methyl 3-(bromomethyl)benzoate with cas registry number of 1129-28-8 is also known as 3-(Bromomethyl)benzoic acid methyl ester. It is white crystalline powder or crystals with EINECS registry number of 419-100-4. Both its systematic name and IUPAC name are the same which is called methyl 3-(bromomethyl)benzoate. It belongs to categories: Aromatic Halides (substituted); Esters; Phenyls & Phenyl-Het.
The physical properties about this chemical are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 93.64; (6)ACD/BCF (pH 7.4): 93.64; (7)ACD/KOC (pH 5.5): 897.01; (8)ACD/KOC (pH 7.4): 897.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 50.67 cm3; (14)Molar Volume: 156.8 cm3; (15)Surface Tension: 42.7 dyne/cm; (16)Density: 1.46 g/cm3; (17)Flash Point: 128.4 °C; (18)Enthalpy of Vaporization: 52.8 kJ/mol; (19)Boiling Point: 288.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0023 mmHg at 25°C.
Preparation of Methyl 3-(bromomethyl)benzoate: it can be made by 3-methyl-benzoic acid methyl ester. This reaction also needs reagents N-bromosuccinimide, benzoyl peroxide and solvent CCl4.
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Uses of Methyl 3-(bromomethyl)benzoate: it can react with 1H-imidazole to produce 3-imidazol-1-ylmethyl-benzoic acid methyl ester with solvent Acetone for 2 hours.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. And it also can cause burns. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cc(C(=O)OC)ccc1;
(2)InChI: InChI=1/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3;
(3)InChIKey: YUHSMQQNPRLEEJ-UHFFFAOYAD