Basic information
- Name:
Hexanoic acid,2-bromo-, methyl ester
- Superlist Name:
- Methyl 2-bromohexanoate
- CAS No.:
5445-19-2
- Molecular Structure:
- Formula:
- C7H13BrO2
- Molecular Weight:
- 209.0809
- Deleted CAS:
- 70288-61-8
- Synonyms:
- 2-Bromohexanoic acid methyl ester;Methyl 2-bromocaproate;Methyl a-bromocaproate;NSC 21976;
- EINECS:
- 226-643-9
- Density:
- 1.297 g/cm3
- Boiling Point:
- 195.9 °C at 760 mmHg
- Flash Point:
- 80.6 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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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%.
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