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DL-2-Bromohexanoic Acid CAS No.:616-05-7

DL-2-Bromohexanoic Acid CAS No.:616-05-7

DL-2-Bromohexanoic acid Specification DL-2-Bromohexanoic acid is an organic compound with the formula C6H11BrO2, and its systematic name is the same with the product name. With the CAS registry number 616-05-7, it is also named as a-Bromo-n-caproic acid. It belongs to the product categories of...

Name

DL-2-Bromohexanoic acid

EINECS

210-461-1

CAS No.

616-05-7

Density

1.437 g/cm3

Solubility

Soluble in water, alcohol, ether

Melting Point

4 °C

Formula

C6H11BrO2

Boiling Point

239.999 °C at 760 mmHg

Molecular Weight

195.05

Flash Point

104.082 °C

Transport Information

UN 3265 8/PG 2

Appearance

colorless or light yellow liquid

Safety

26-36/37/39-45

Risk Codes

20/21/22-34

Molecular Structure

1.jpg

Hazard Symbols

2(002).jpgC

Synonyms

2-Bromocaproic acid;2-Bromohexanoic acid;DL-a-Bromocaproic acid;NSC 73987;a-Bromo-n-caproic acid;a-Bromocaproic acid;a-Bromohexanoic acid;




DL-2-Bromohexanoic acid Specification

DL-2-Bromohexanoic acid is an organic compound with the formula C6H11BrO2, and its systematic name is the same with the product name. With the CAS registry number 616-05-7, it is also named as a-Bromo-n-caproic acid. It belongs to the product categories of Organic acids; Acid Based Bromo Compounds. Its EINECS number is 210-461-1. In addition, the molecular weight is 195.05. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. This chemical is used as organic synthesis intermediates.

Physical properties of DL-2-Bromohexanoic acid are: (1)ACD/LogP: 2.393; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.50; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 39.101 cm3; (15)Molar Volume: 135.76 cm3; (16)Polarizability: 15.501×10-24cm3; (17)Surface Tension: 40.34 dyne/cm; (18)Density: 1.437 g/cm3; (19)Flash Point: 104.082 °C; (20)Enthalpy of Vaporization: 52.524 kJ/mol; (21)Boiling Point: 239.999 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

Preparation: this chemical can be prepared by hexanoic acid at the temperature of 85 °C. This reaction will need reagents NBS, conc. H2SO4 and solvent trifluoroacetic acid with the reaction time of 16 hours. The yield is about 73%.

1.jpg

Uses of DL-2-Bromohexanoic acid: it can be used to produce 2-(2-formyl-4-chlorophenoxy)hexanoic acid by heating. It will need reagent NaH and solvent tetrahydrofuran. The yield is about 76%.

2.jpg


When you are using this chemical, please be cautious about it as the following:

This chemical is harmful by inhalation, in contact with skin and if swallowed. It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:

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

(2)Std. InChI: InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

(3)Std. InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N 


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