1-Chlorooctane

Base Information

• Chemical Name: 1-Chlorooctane
• CAS No.: 111-85-3
• Molecular Formula: C8H17Cl
• Molecular Weight: 148.676
• Hs Code.: 2903.19 DERIVATION
• European Community (EC) Number: 203-915-5
• NSC Number: 5406
• UNII: E1047328LO
• DSSTox Substance ID: DTXSID0021543
• Nikkaji Number: J1.990I
• Wikidata: Q27276728
• ChEMBL ID: CHEMBL158445
• Mol file: 111-85-3.mol

Synonyms:1-CHLOROOCTANE;111-85-3;n-Octyl chloride;Octyl chloride;Octane, 1-chloro-;CHLOROOCTANE;Octane, chloro-;Capryl chloride;1-Octyl chloride;1-Chloro-octane;57214-71-8;DTXSID0021543;UNII-E1047328LO;HSDB 5551;NSC 5406;NSC-5406;EINECS 203-915-5;E1047328LO;1219803-93-6;EC 203-915-5;DTXCID501543;CAS-111-85-3;Capryloylchloride;1-chloroctane;1-chloranyloctane;1-Chlorooctane, 99%;SCHEMBL230465;1-CHLOROOCTANE [HSDB];CHEMBL158445;NSC5406;1-Chlorooctane, analytical standard;Tox21_201715;Tox21_302948;BBL011474;MFCD00001022;STL146586;AKOS005721018;NCGC00249102-01;NCGC00256592-01;NCGC00259264-01;BP-30110;VS-02957;FT-0607655;EN300-19405;D97411;A802422;W-108666;Q27276728;F8889-6590

Chemical Property of 1-Chlorooctane

Chemical Property:

• Appearance/Colour: Liquid
• Vapor Pressure: 1 mm Hg ( 22.2 °C)
• Melting Point: -61 °C(lit.)
• Refractive Index: 1.4295 - 14305
• Boiling Point: 181.9 °C at 760 mmHg
• Flash Point: 57.8 °C
• PSA: 0.00000
• Density: 0.864 g/cm³
• LogP: 3.58570
• Storage Temp.: 2-8°C
• Solubility.: 0.02g/l
• Water Solubility.: 0.02 g/L
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 148.1018782
• Heavy Atom Count: 9
• Complexity: 43.8

Purity/Quality:

99.0% ^*data from raw suppliers

1-Chlorooctane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N,C
• Statements: 52/53-50/53-37-34
• Safety Statements: 23-24/25-61-60-45-36/37/39-26-57

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Saturated
• Canonical SMILES: CCCCCCCCCl
• Uses: 1-Chlorooctane has been used to determine the excess molar enthalpies of binary mixtures composed by 2-alkanone and 1-chloroalkane. It has been used in hydrophobic modification of ω-carrageenans polymers.

Technology Process of 1-Chlorooctane

There total 91 articles about 1-Chlorooctane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.5%

2-cyanophenyl octyl sulfide (1160509-17-0) → 1,2-benzisothiazolin-3-one (2634-33-5) + n-chlorooctane (111-85-3)

Guidance literature:

With water; chlorine; In chlorobenzene; at 20 - 65 ℃; for 3h;

Reference yield: 82.0%

di-n-octyl ether (629-82-3) + Hexanoyl chloride (142-61-0) → n-chlorooctane (111-85-3) + n-octyl hexanoate (4887-30-3)

Guidance literature:

With molybdenum(V) chloride; In 1,2-dichloro-ethane; at 80 ℃; for 3h;

DOI:10.1016/S0040-4020(02)00738-X

Reference yield:

octanol (111-87-5) → n-chlorooctane (111-85-3) + tri-n-octyl phosphate (1806-54-8)

Guidance literature:

With phosphan; chlorine; Rate constant; Thermodynamic data; E_a, ΔS(excit.); also in the presence of pyridine;

upstream raw materials:

octanol

phosphorodichloridous acid octyl ester

sodium octanolate

N-1-octyl morpholine

Downstream raw materials:

N-octylpyridinium chloride

benzyldimethyl-n-octylammonium chloride

Octylbenzene

nonanonitrile

Refernces

• 1、 San Filippo,J. et al.. "-". . p. 3295 - 3296. Retrieved 1975.
• 2、 Hamed,El-Qisairi,Henry. "Palladium(II)-catalyzed oxidation of aldehydes and ketones. 1. Carbonylation of ketones with carbon monoxide catalyzed by palladium(II) chloride in methanol". . p. 180 - 185. Retrieved 2001.
• 3、 Bucher, G?tz,Halupka, Martin,Kolano, Christoph,Schade, Olaf,Sander, Wolfram. "Characterization of alkoxycarbonyl radicals by step-scan time-resolved infrared spectroscopy". . p. 545 - 552. Retrieved 2001.
• 4、 Peyrat, Jean-Francois,Figadere, Bruno,Cave, Andre. "Halide exchange: Preparation of alkyl chlorides". . p. 4563 - 4567. Retrieved 1996.
• 5、 Guo,Miyaji,Gao,Hara,Takahashi. "Catalytic C-O bond cleavage of ethers using group 5 or 6 metal halide/acid chloride systems". . p. 1018 - 1019. Retrieved 2001.
• 6、 -. "Method for synthesizing chlorinated n-octane by using UV-0 waste acid". Paragraph 0020-0025. . Retrieved 2021/01/15.