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CAS No.: | 4224-62-8 |
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Name: | 6-CHLORO-N-HEXANOIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C6H11ClO2 |
Molecular Weight: | 150.605 |
Synonyms: | 6-Chlorocaproicacid;6-Chlorohexanoic acid;e-Chlorocaproic acid; |
Density: | 1.127 g/cm3 |
Melting Point: | 26 °C |
Boiling Point: | 254.4 °C at 760 mmHg |
Flash Point: | 107.6 °C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
PSA: | 37.30000 |
LogP: | 1.87020 |
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The Hexanoic acid,6-chloro-, with the CAS registry number 4224-62-8, is also known as 6-Chlor-hexansaeure. It belongs to the product categories of Organic Acids; Omega-Chlorocarboxylic Acids; Omega-Functional Alkanols; Carboxylic Acids; Amines & Halides. This chemical's molecular formula is C6H11ClO2 and molecular weight is 150.6. What's more, both its IUPAC name and systematic name are the same which is called 6-Chlorohexanoic acid.
Physical properties about Hexanoic acid,6-chloro- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.27; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 36.25 cm3; (15)Molar Volume: 133.5 cm3; (16)Surface Tension: 37.7 dyne/cm; (17)Density: 1.127 g/cm3; (18)Flash Point: 107.6 °C; (19)Enthalpy of Vaporization: 54.15 kJ/mol; (20)Boiling Point: 254.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00536 mmHg at 25 °C; (22)Melting Point: 26 °C.
Preparation of Hexanoic acid,6-chloro-: this chemical can be prepared by 6-Chloro-hexanenitrile.This reaction needs reagent HCl, solvent Acetic acid and other condition of heating for 6 hours. The yield is 88 %.
Uses of Hexanoic acid,6-chloro-: (1) it is used as intermediate; (2) it is used to produce other chemicals. For example, it is used to produce 6-Chloro-hexanoic acid ethyl ester. The reaction occurs with reagents Sodium bicarbonate, Tetrabutylammonium hydrogensulfate and solvent CH2Cl2 at temperature of 20-22 °C for 30 min. The yield is 80 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCCCCCC(=O)O
(2) InChI: InChI=1/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
(3) InChIKey: XWWKSLXUVZVGSP-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 3080mg/kg (3080mg/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. |