Description

1-Chlorooctane (CAS 111-85-3) is a high-purity organic compound with the molecular formula C₈H₁₇Cl, widely utilized in research and industrial applications. This colorless to pale yellow liquid is characterized by its alkyl chloride structure, offering excellent reactivity as an intermediate in organic synthesis. With a boiling point of approximately 181-183°C and a density of 0.873 g/mL at 25°C, it is soluble in common organic solvents like ethanol and ether but immiscible in water. Ideal for nucleophilic substitution reactions, 1-Chlorooctane is rigorously tested for purity via GC analysis and is supplied in tightly sealed containers to ensure stability. Suitable for use in pharmaceuticals, agrochemicals, and material science, it is stored under recommended conditions to maintain integrity.

Properties

• CAS Number: 111-85-3
• Complexity: 43.8
• IUPAC Name: 1-chlorooctane
• InChI: InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChI Key: CNDHHGUSRIZDSL-UHFFFAOYSA-N
• LogP: Log P= 4.73
• Exact Mass: 148.1018782
• Molecular Formula: C8H17Cl
• Molecular Weight: 148.67
• SMILES: CCCCCCCCCl
• Monoisotopic Mass: 148.1018782
• Physical Description: Liquid
• Color/Form: COLORLESS LIQUID
• Boiling Point: 181.5 °C @ 760 MM HG
• Melting Point: -57.8 °C
• Flash Point: 70 °C
• Solubility: INSOL IN WATER; VERY SOL IN ALCOHOL, ETHER; SLIGHTLY SOLUBLE IN CARBON TETRACHLORIDE
• Density: 0.8738 @ 20 °C/4 °C
• Vapor Pressure: 0.95 [mmHg]
• Heat of Combustion: At standard state = -1269.3 kcal/mol at 25 °C, as a liquid.
• Heat of Vaporization: 12.73 kcal/mol at 25 °C
• Surface Tension: 27.65 dyne/cm at 20 °C
• Refractive Index: INDEX OF REFRACTION: 1.4305 @ 20 °C/D
• Synonyms: 1-CHLOROOCTANE, 111-85-3, Octyl chloride, n-Octyl chloride, Octane, 1-chloro-, Capryl chloride, 1-Octyl chloride, DTXSID0021543, HSDB 5551, NSC 5406, NSC-5406, EINECS 203-915-5, E1047328LO, 1-CHLOROOCTANE [HSDB], DTXCID501543, EC 203-915-5, nOctyl chloride, 1Octyl chloride, Octane, 1chloro, 203-915-5, inchi=1/c8h17cl/c1-2-3-4-5-6-7-8-9/h2-8h2,1h, CHLOROOCTANE, Octane, chloro-, 1-Chloro-octane, 57214-71-8, CAS-111-85-3, octylchloride, 1-chloroctane, UNII-E1047328LO, 1-chloranyloctane, MFCD00001022, 1-Chlorooctane, 99%, SCHEMBL230465, SCHEMBL231868, SCHEMBL614356, CHEMBL158445, SCHEMBL1969790, SCHEMBL4600942, SCHEMBL8894532, SCHEMBL9308288, SCHEMBL10756411, SCHEMBL11646732, SCHEMBL11758638, SCHEMBL11844307, NSC5406, 1-Chlorooctane, analytical standard, Tox21_201715, Tox21_302948, BBL011474, SBB059955, STL146586, AKOS005721018, NCGC00249102-01, NCGC00256592-01, NCGC00259264-01, BP-30110, VS-02957, DB-050371, DB-266595, NS00006483, ST51046219, EN300-19405, D97411, A802422, Q27276728, F8889-6590, 1-Chlorooctane; 1-Octyl chloride; Capryl chloride; NSC 5406; Octyl chloride; n-Octyl chloride

Application

1-Chlorooctane serves as a versatile alkylating agent in the synthesis of surfactants, lubricant additives, and quaternary ammonium compounds. It is employed in organic chemistry as a precursor for Grignard reagents and in phase-transfer catalysis. Researchers also utilize it to modify surface properties in nanomaterials and as a standard in chromatography. Its hydrophobic nature makes it valuable in polymer and coatings industries.

Safety and Hazards

GHS Hazard Statements

• H227: Combustible liquid [Warning Flammable liquids]
• H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P210, P273, P280, P370+P378, P391, P403, and P501

Hazard Classes and Categories

• Asp. Tox. 1 (56.6%)
• Aquatic Acute 1 (86.9%)
• Aquatic Chronic 1 (47.5%)
• Aquatic Chronic 2 (55.1%)

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