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111-85-3

Basic Information
CAS No.: 111-85-3
Name: 1-Chlorooctane
Article Data: 145
Molecular Structure:
Molecular Structure of 111-85-3 (1-Chlorooctane)
Formula: C8H17Cl
Molecular Weight: 148.676
Synonyms: 1-Octyl chloride;Capryl chloride;NSC 5406;Octyl chloride;n-Octyl chloride;n-Octyl chlorid;
EINECS: 203-915-5
Density: 0.864 g/cm3
Melting Point: -61 °C(lit.)
Boiling Point: 181.9 °C at 760 mmHg
Flash Point: 57.8 °C
Solubility: 0.02 g/L in water
Appearance: Liquid
Hazard Symbols: DangerousN
Risk Codes: 52/53
Safety: 23-24/25-61
Transport Information: UN 1993 3/PG 3
PSA: 0.00000
LogP: 3.58570
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    1-Chlorooctane

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    1-Chlorooctane

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Specification

The Octane, 1-chloro- is an organic compound with the formula C8H17Cl. The IUPAC name of this chemical is 1-chlorooctane. With the CAS registry number 111-85-3, it is also named as 2-Octyl chloride. The product's categories are Alkyl Chlorides; Monofunctional & alpha, omega-Bifunctional Alkanes; Monofunctional Alkanes. Besides, it should be stored in a cool and dry place. It is used as chemical intermediate.

Physical properties about Octane, 1-chloro- are: (1)ACD/LogP: 4.69; (2)ACD/LogD (pH 5.5): 4.69; (3)ACD/LogD (pH 7.4): 4.69; (4)ACD/BCF (pH 5.5): 2154.55; (5)ACD/BCF (pH 7.4): 2154.55; (6)ACD/KOC (pH 5.5): 8464.74; (7)ACD/KOC (pH 7.4): 8464.74; (8)#Freely Rotating Bonds: 6; (9)Index of Refraction: 1.424; (10)Molar Refractivity: 43.96 cm3; (11)Molar Volume: 171.9 cm3; (12)Polarizability: 17.42×10-24cm3; (13)Surface Tension: 26.1 dyne/cm; (14)Density: 0.864 g/cm3; (15)Flash Point: 57.8 °C; (16)Enthalpy of Vaporization: 40.1 kJ/mol; (17)Boiling Point: 181.9 °C at 760 mmHg; (18)Vapour Pressure: 1.13 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-fluoro-octane. This reaction will need reagent aq. HCl, hexadecyltributylphosphonium bromide. The reaction time is 80 hours with reaction temperature of 130 °C. The yield is about 81%.



Uses of Octane, 1-chloro-: it can be used to produce 1-iodo-octane at temperature of 135 °C. It will need reagent pentanediol-(1.2), pentanediol-(1.5) and KI.

When you are using this chemical, please be cautious about it as the following:
It is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer), avoid contact with skin and eyes and avoid release to the environment. Refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCCCCCCCopy
(2)InChI: InChI=1/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
(3)InChIKey: CNDHHGUSRIZDSL-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
(5)Std. InChIKey: CNDHHGUSRIZDSL-UHFFFAOYSA-N

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