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1-Bromo-2-ethylbutane

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Name

1-Bromo-2-ethylbutane

EINECS 223-302-6
CAS No. 3814-34-4 Density 1.169 g/cm3
PSA 0.00000 LogP 2.81750
Solubility N/A Melting Point -44.22°C (estimate)
Formula C6H13Br Boiling Point 144 °C at 760 mmHg
Molecular Weight 165.073 Flash Point 35.6 °C
Transport Information UN 1993 Appearance clear colorless to light yellow liquid
Safety 37/39-26-16-33-29 Risk Codes 36/37/38-10
Molecular Structure Molecular Structure of 3814-34-4 (1-Bromo-2-ethylbutane) Hazard Symbols IrritantXi, FlammableF
Synonyms

2-Ethyl-1-bromobutane;2-Ethylbutyl bromide;3-(Bromomethyl)pentane;Butane,1-bromo-2-ethyl-;

Article Data 9

1-Bromo-2-ethylbutane Specification

The 1-Bromo-2-ethylbutane is an organic compound with the formula C6H13Br. The IUPAC name of this chemical is 3-(bromomethyl)pentane. With the CAS registry number 3814-34-4 and EINECS 223-302-6, it is also named as Pentane, 3-(bromomethyl)-. It is clear colorless to light yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 332.55; (6)ACD/BCF (pH 7.4): 332.55; (7)ACD/KOC (pH 5.5): 2222.03; (8)ACD/KOC (pH 7.4): 2222.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 141.1 cm3; (16)Surface Tension: 26.5 dyne/cm; (17)Enthalpy of Vaporization: 36.54 kJ/mol; (18)Vapour Pressure: 6.54 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 164.020063; (21)MonoIsotopic Mass: 164.020063; (22)Heavy Atom Count: 7; (23)Complexity: 31.2.

Preparation of 1-Bromo-2-ethylbutane: It can be obtained by 2-ethyl-butan-1-ol. This reaction needs reagent PBr3. The yield is 77%.

Uses of 1-Bromo-2-ethylbutane: It can react with cyanoacetic acid ethyl ester to get 4-ethyl-2-cyano-hexanoic acid ethyl ester. This reaction needs reagent EtONa and solvent ethanol by heating. The reaction time is 3 hours. The yield is 44.8%.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And people also should take precautionary measures against static discharges. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:BrCC(CC)CC
2. InChI:InChI=1/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
3. InChIKey:KKGUMGWNFARLSL-UHFFFAOYAU

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