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2725-82-8

Basic Information
CAS No.: 2725-82-8
Name: 1-Bromo-3-ethylbenzene
Article Data: 24
Molecular Structure:
Molecular Structure of 2725-82-8 (1-Bromo-3-ethylbenzene)
Formula: C8H9Br
Molecular Weight: 185.063
Synonyms: 1-Bromo-3-ethylbenzene;3-Bromo-1-ethylbenzene;3-Ethylbromobenzene;m-Bromoethylbenzene;m-Ethylbromobenzene;
Density: 1.336g/cm3
Melting Point: -20.49°C (estimate)
Boiling Point: 204.6 °C at 760 mmHg
Flash Point: 71.2 °C
Appearance: Clear colourless to light yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 0.00000
LogP: 3.01150
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Specification

The Benzene,1-bromo-3-ethyl-, with CAS registry number 2725-82-8, belongs to the following product categories: (1)Benzene derivates; (2)Bromine Compounds. It has the systematic name of 1-bromo-3-ethylbenzene. This chemical is a kind of clear colourless to light yellow liquid.

Physical properties of Benzene,1-bromo-3-ethyl-: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.98; (4)ACD/LogD (pH 7.4): 3.98; (5)ACD/BCF (pH 5.5): 625.01; (6)ACD/BCF (pH 7.4): 625.01; (7)ACD/KOC (pH 5.5): 3490.57; (8)ACD/KOC (pH 7.4): 3490.57; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 43.49 cm3; (15)Molar Volume: 138.4 cm3; (16)Polarizability: 17.24×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Enthalpy of Vaporization: 42.29 kJ/mol; (19)Vapour Pressure: 0.373 mmHg at 25°C.

Preparation: this chemical can be prepared by iodoethane and 1,3-dibromo-benzene. This reaction will need reagent n-BuLi and solvents tetrahydrofuran, hexane. The reaction temperature is -78 - 20 ℃. The yield is about 65%.

Uses of p-Chloropropiophenone: it can be used to produce m-Aethyl-benzolboronsaeure. This reaction will need reagents n-BuLi, B(O-i-Pr)3 and solvents tetrahydrofuran, hexane. The reaction time is -78 - 20 ℃. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-3-ethyl- 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: Brc1cc(ccc1)CC
(2)InChI: InChI=1/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
(3)InChIKey: ZRFJYAZQMFCUIX-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
(5)Std. InChIKey: ZRFJYAZQMFCUIX-UHFFFAOYSA-N