CAS No.3814-34-4,1-Bromo-2-ethylbutane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3814-34-4
Name:	1-Bromo-2-ethylbutane
Article Data:	9

Formula:	C₆H₁₃Br
Molecular Weight:	165.073
Synonyms:	2-Ethyl-1-bromobutane;2-Ethylbutyl bromide;3-(Bromomethyl)pentane;Butane,1-bromo-2-ethyl-;
EINECS:	223-302-6
Density:	1.169 g/cm³
Melting Point:	-44.22°C (estimate)
Boiling Point:	144 °C at 760 mmHg
Flash Point:	35.6 °C
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	Xi, F
Risk Codes:	36/37/38-10
Safety:	37/39-26-16-33-29
Transport Information:	UN 1993
PSA:	0.00000
LogP:	2.81750

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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