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Methyl 2-bromohexanoate CAS No.:5445-19-2

Methyl 2-bromohexanoate CAS No.:5445-19-2

Methyl 2-bromohexanoate Specification The Methyl 2-bromohexanoate, with the CAS registry number 5445-19-2 and EINECS registry number 226-643-9, is also called hexanoic acid, 2-bromo-, methyl ester. It belongs to the product category of Acid based bromo compounds. And the molecular formula of...

Name

Methyl 2-bromohexanoate

EINECS

226-643-9

CAS No.

5445-19-2

Density

1.297 g/cm3

Solubility


Melting Point

< -10ºC

Formula

C7H13BrO2

Boiling Point

195.9 °C at 760 mmHg

Molecular Weight

209.0809

Flash Point

80.6 °C

Transport Information


Appearance


Safety

26-36

Risk Codes

36/37/38

Molecular Structure

1.jpg

Hazard Symbols

3(001).jpgXi

Synonyms

2-Bromohexanoic acid methyl ester;Methyl 2-bromocaproate;Methyl a-bromocaproate;NSC 21976;




Methyl 2-bromohexanoate Specification

The Methyl 2-bromohexanoate, with the CAS registry number 5445-19-2 and EINECS registry number 226-643-9, is also called hexanoic acid, 2-bromo-, methyl ester. It belongs to the product category of Acid based bromo compounds. And the molecular formula of this chemical is C7H13BrO2.

The physical properties of Methyl 2-bromohexanoate are as following: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.31; (6)ACD/BCF (pH 7.4): 76.31; (7)ACD/KOC (pH 5.5): 774.72; (8)ACD/KOC (pH 7.4): 774.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 43.94 cm3; (15)Molar Volume: 161.1 cm3; (16)Polarizability: 17.42×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 80.6 °C; (20)Enthalpy of Vaporization: 43.2 kJ/mol; (21)Boiling Point: 195.9 °C at 760 mmHg; (22)Vapour Pressure: 0.411 mmHg at 25°C.

Uses of Methyl 2-bromohexanoate: It can react with cyclopent-2-enyl-acetone to produce 2-(2-cyclopent-2-enyl-1-hydroxy-1-methyl-ethyl)-hexanoic acid methyl ester. And the yield is about 70%.

1.jpg

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:

(1)SMILES: BrC(C(=O)OC)CCCC

(2)InChI: InChI=1/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

(3)InChIKey: YGLPDRIMFIXNBI-UHFFFAOYAZ


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