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Name |
2-Bromoethyl benzoate |
EINECS | N/A |
CAS No. | 939-54-8 | Density | 1.445 g/cm3 |
PSA | 26.30000 | LogP | 2.23830 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H9BrO2 | Boiling Point | 280.4 °C at 760 mmHg |
Molecular Weight | 229.073 | Flash Point | 123.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Ethanol,2-bromo-, benzoate (6CI,7CI,8CI,9CI);2-Bromoethyl benzoate;b-Bromoethyl benzoate; |
Article Data | 19 |
The 2-Bromoethyl benzoate, with CAS registry number 939-54-8, belongs to the following product categories: (1)C8 to C9; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of 2-bromoethyl benzoate. Besides this, it is also called ethanol, 2-bromo-, benzoate. And the chemical formula of this chemical is C9H9BrO2.
Physical properties of 2-Bromoethyl benzoate: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 152.07; (6)ACD/BCF (pH 7.4): 152.07; (7)ACD/KOC (pH 5.5): 1269.16; (8)ACD/KOC (pH 7.4): 1269.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 50.39 cm3; (15)Molar Volume: 157 cm3; (16)Polarizability: 19.97×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Enthalpy of Vaporization: 51.91 kJ/mol; (19)Vapour Pressure: 0.0038 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-phenyl-[1,3]dioxolane. This reaction will need reagents N-bromo-succinimide, CCl4.
Uses of 2-Bromoethyl benzoate: it can be used to produce phenylacetic acid. This reaction will need reagent NaHTe and solvent ethanol. The reaction time is 2 min. The yield is about 92%.
When you are using this chemical, please be cautious about it as the following:
The 2-Bromoethyl benzoate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: O=C(OCCBr)c1ccccc1
(2)InChI: InChI=1/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: KNBBDZULQFKSIE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
(5)Std. InChIKey: KNBBDZULQFKSIE-UHFFFAOYSA-N