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1-Chlorohexadecane CAS No.:4860-03-1

1-Chlorohexadecane CAS No.:4860-03-1

1-Chlorohexadecane Specification The Hexadecane,1-chloro-, with the CAS registry number 4860-03-1 and EINECS registry number 225-461-7, has the systematic name of 1-chlorohexadecane. It belongs to the following product categories: Pharmaceutical Intermediates; Alkyl Chlorides; Monofunctional...

Name

1-Chlorohexadecane

EINECS

225-461-7

CAS No.

4860-03-1

Density

0.858 g/cm3

Solubility

0.02 g/L (20 °C, Dec.) in water

Melting Point

8-14 °C(lit.)

Formula

C16H33Cl

Boiling Point

321.8 °C at 760 mmHg

Molecular Weight

260.89

Flash Point

138.1 °C

Transport Information

UN 3082 9/PG 3

Appearance

Liquid

Safety

26-36

Risk Codes

36/37/38

Molecular Structure

1.jpg

Hazard Symbols

3(001).jpgXi

Synonyms

1-Hexadecyl chloride;Cetyl chloride;Hexadecyl chloride;NSC 43727;NSC 57106;Palmityl chloride;n-Hexadecyl chloride;




1-Chlorohexadecane Specification

The Hexadecane,1-chloro-, with the CAS registry number 4860-03-1 and EINECS registry number 225-461-7, has the systematic name of 1-chlorohexadecane. It belongs to the following product categories: Pharmaceutical Intermediates; Alkyl Chlorides; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes. And the molecular formula of the chemical is C16H33Cl.

The characteristics of Hexadecane,1-chloro- are as followings: (1)ACD/LogP: 8.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.94; (4)ACD/LogD (pH 7.4): 8.94; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1737996.5; (8)ACD/KOC (pH 7.4): 1737996.5; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 81.02 cm3; (15)Molar Volume: 304 cm3; (16)Polarizability: 32.12×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.858 g/cm3; (19)Flash Point: 138.1 °C; (20)Enthalpy of Vaporization: 54.12 kJ/mol; (21)Boiling Point: 321.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000547 mmHg at 25°C.

Preparation of Hexadecane,1-chloro-: This chemical can be prepared by hexadecan-1-ol. The reaction will need reagent 37% aq. HCl, and hexadecylpyridinium bromide. The reaction time is 16 hours with heating, and the yield is about 92%. 


Uses of Hexadecane,1-chloro-: It can react with 1H-imidazole to produce 1-hexadecyl-1H-imidazole. This reaction will need reagent bromure de tetraethylammonium and 18 M NaOH, and the menstruum benzene. The reaction time is 72 hours with heating, and the yield is about 86%.   


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

Addtionally, the following datas could be converted into the molecular structure:

(1)SMILES: ClCCCCCCCCCCCCCCCC

(2)InChI: InChI=1/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3

(3)InChIKey: CLWAXFZCVYJLLM-UHFFFAOYAB


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