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CAS No.: | 26496-94-6 |
---|---|
Name: | Ethyl 4-(bromomethyl)benzoate |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C10H11BrO2 |
Molecular Weight: | 243.1 |
Synonyms: | p-Toluicacid, a-bromo-, ethyl ester (6CI,8CI);4-(Bromomethyl)benzoic acid ethyl ester;4-Carbethoxybenzyl bromide;Ethyl4-bromomethylbenzoate;p-Ethoxycarbonylbenzyl bromide;a-Bromo-p-toluic acid ethyl ester; |
Density: | 1.403 g/cm3 |
Melting Point: | 40 °C |
Boiling Point: | 302.823 °C at 760 mmHg |
Flash Point: | 136.943 °C |
Hazard Symbols: | R22:Harmful if swallowed.; R34:Causes burns.; R50/53:Very toxic to aquatic organisms, may cause long-term adverse |
Risk Codes: | 22-34 |
Safety: | 26-36/37/39 |
Transport Information: | UN 1759 |
PSA: | 26.30000 |
LogP: | 2.75820 |
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The Ethyl 4-(bromomethyl)benzoate with its cas register number is 26496-94-6. It also can be called as 4-Bromomethylbenzoic acid ethyl ester and the Systematic name about this chemical is ethyl 4-(bromomethyl)benzoate. It belongs to the Aromatic Esters.
Physical properties about Ethyl 4-(bromomethyl)benzoate are: (1)ACD/LogP: 3.43; (2)ACD/LogD (pH 5.5): 3.43; (3)ACD/LogD (pH 7.4): 3.43; (4)ACD/BCF (pH 5.5): 237.31; (5)ACD/BCF (pH 7.4): 237.31; (6)ACD/KOC (pH 5.5): 1745.23; (7)ACD/KOC (pH 7.4): 1745.23; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 55.3 cm3; (13)Molar Volume: 173.3 cm3; (14)Polarizability: 21.92x10-24cm3; (15)Surface Tension: 41.8 dyne/cm; (16)Enthalpy of Vaporization: 54.31 kJ/mol; (17)Vapour Pressure: 0.000967 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-bromomethyl-benzoyl chloride and ethanol. This reaction will need reagent NaHCO3. This reaction is a kind of Esterification. The reaction time is 4 hour(s) with reaction temperature of 20 ℃. The yield is about 88%.
Uses of Ethyl 4-(bromomethyl)benzoate: it can be used to produce 4-carbethoxybenzyl fluoride in heating. It will need reagent18-crown-6, KF and solvent acetonitrile with reaction time of 92 hours. The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it may causes burns. When you are using it, wear suitable protective clothing, gloves and eye/face protection. 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: BrCc1ccc(C(=O)OCC)cc1
(2)InChI: InChI=1/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
(3)InChIKey: TWQLMAJROCNXEA-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
(5)Std. InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N