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1,6-Dicyanohexane

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1,6-Dicyanohexane

EINECS 211-089-2
CAS No. 629-40-3 Density 0.954 g/cm3
PSA 47.58000 LogP 2.37416
Solubility 1.2 g/100 mL in water Melting Point -3.5 °C
Formula C8H12N2 Boiling Point 320.4 °C at 760 mmHg
Molecular Weight 136.197 Flash Point 146.2 °C
Transport Information UN 3276 6.1/PG 2 Appearance clear yellow liquid
Safety 36/37/39-45-23 Risk Codes 23/24/25
Molecular Structure Molecular Structure of 629-40-3 (1,8-Octanedinitrile) Hazard Symbols ToxicT
Synonyms

Suberonitrile(6CI,7CI,8CI);D 7800-8;NSC 51242;Suberic acid dinitrile;Octanedinitrile;

Article Data 38

1,6-Dicyanohexane Consensus Reports

Reported in EPA TSCA Inventory.

1,6-Dicyanohexane Specification

The Suberonitrile, also known as 1,6-Dicyanohexane, is an organic compound with the formula C8H12N2. It belongs to the product categories of Industrial/Fine Chemicals; Dinitriles; Dinitriles & Trinitriles. Its EINECS registry number is 211-089-2. With the CAS registry number 629-40-3, its IUPAC name is octanedinitrile. Moreover, this chemical is a clear yellow liquid. It's used in organic synthesis. The product should be sealed and stored in cool and dry place. What's more, it should be protected from oxides.

Physical properties of Suberonitrile: (1)ACD/LogP: 0.48; (2)ACD/LogD (pH 5.5): 0.48; (3)ACD/LogD (pH 7.4): 0.48; (4)ACD/BCF (pH 5.5): 1.35; (5)ACD/BCF (pH 7.4): 1.35; (6)ACD/KOC (pH 5.5): 43.22; (7)ACD/KOC (pH 7.4): 43.22; (8)#H bond acceptors: 2; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.441; (12)Molar Refractivity: 38.93 cm3; (13)Molar Volume: 147.3 cm3; (14)Surface Tension: 38.4 dyne/cm; (15)Density: 0.924 g/cm3; (16)Flash Point: 146.2 °C; (17)Enthalpy of Vaporization: 56.21 kJ/mol; (18)Boiling Point: 320.4 °C at 760 mmHg; (19)Vapour Pressure: 0.000319 mmHg at 25°C.

Preparation: this chemical can be prepared by octane-1,8-diamine. This reaction will need reagent KOH and solvents 2-methyl-propan-2-ol, H2O. The reaction time is 4 hours with reaction temperature of 40 °C. The yield is about 94%.

Suberonitrile can be prepared by octane-1,8-diamine

Uses of Suberonitrile: it can be used to produce octanedioic acid at 100 °C. This reaction will need reagent concentrated hydrochloric acid.

Suberonitrile can be used to produce octanedioic acid at 100 °C

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is toxic by inhalation, in contact with skin and if swallowed. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CCCC#N)CCC#N
(2)InChI: InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
(3)InChIKey: BTNXBLUGMAMSSH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 25mg/kg (25mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
mouse LD50 oral 307mg/kg (307mg/kg)   Archives of Toxicology. Vol. 57, Pg. 88, 1985.
rabbit LD50 oral 25mg/kg (25mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rat LD50 oral 150mg/kg (150mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.

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