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6837-24-7

Basic Information
CAS No.: 6837-24-7
Name: 2-Pyrrolidinone,1-cyclohexyl-
Molecular Structure:
Molecular Structure of 6837-24-7 (2-Pyrrolidinone,1-cyclohexyl-)
Formula: C10H17NO
Molecular Weight: 167.25
Synonyms: 1-Cyclohexyl-2-pyrrolidinone;1-Cyclohexyl-2-pyrrolidone;N-Cyclohexyl-2-pyrrolidinone;N-Cyclohexylpyrrolidinone;N-Cyclohexylpyrrolidone;
EINECS: 229-919-7
Density: 1.069 g/cm3
Melting Point: 12 °C
Boiling Point: 304.1 °C at 760 mmHg
Flash Point: 123.8 °C
Solubility: Soluble in water
Appearance: clear liquid
Hazard Symbols: VeryT+,HarmfulXn
Risk Codes: 36/37/38-26-21/22
Safety: 23-24/25-45-38-36/37/39-26
Transport Information: UN 2810 6.1/PG 2
PSA: 20.31000
LogP: 1.87940
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Specification

The 2-Pyrrolidinone,1-cyclohexyl-, with the CAS registry number 6837-24-7, is also known as N-Cyclohexylpyrrolidinone. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. Its EINECS number is 229-919-7. This chemical's molecular formula is C10H17NO and molecular weight is 167.25. What's more, its systematic name is 1-cyclohexylpyrrolidin-2-one. Its classification code is Skin / Eye Irritant.

Physical properties of 2-Pyrrolidinone,1-cyclohexyl- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.78; (6)ACD/BCF (pH 7.4): 10.78; (7)ACD/KOC (pH 5.5): 190.93; (8)ACD/KOC (pH 7.4): 190.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 47.85 cm3; (15)Molar Volume: 156.3 cm3; (16)Polarizability: 18.97×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.069 g/cm3; (19)Flash Point: 123.8 °C; (20)Enthalpy of Vaporization: 54.45 kJ/mol; (21)Boiling Point: 304.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000892 mmHg at 25°C.

Preparation of 2-Pyrrolidinone,1-cyclohexyl-: this chemical can be prepared by N-cyclohexyl-cyclopropanecarboxamide at the temperature of 60 °C. This reaction will need reagents triphenylphosphine, CBr4 and solvent acetonitrile with the reaction time of 10 hours. The yield is about 58%.

2-Pyrrolidinone,1-cyclohexyl- can be prepared by N-cyclohexyl-cyclopropanecarboxamide at the temperature of 60 °C

Uses of 2-Pyrrolidinone,1-cyclohexyl-: it can be used to produce 1-cyclohexyl-pyrrolidine at the temperature of 65 °C. It will need reagent 9-borabicyclo<3.3.1>nonane and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 82%.

2-Pyrrolidinone,1-cyclohexyl- can be used to produce 1-cyclohexyl-pyrrolidine at the temperature of 65 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin and is very toxic by inhalation. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need wear suitable protective clothing, gloves and eye/face protection and must avoid contact with eyes. In case of insufficient ventilation, you need wear suitable respiratory equipment. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C1CCCCC1)CCC2
(2)Std. InChI: InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2
(3)Std. InChIKey: PZYDAVFRVJXFHS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 657mg/kg (657mg/kg)   Fundamental and Applied Toxicology. Vol. 4, Pg. 587, 1984.
rabbit LD50 skin 1600mg/kg (1600mg/kg)   Fundamental and Applied Toxicology. Vol. 4, Pg. 587, 1984.
rat LC50 inhalation 120ppm/1H (120ppm)   Fundamental and Applied Toxicology. Vol. 4, Pg. 587, 1984.
rat LD50 oral 370mg/kg (370mg/kg) GASTROINTESTINAL: OTHER CHANGES

LIVER: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: OTHER CHANGES
Food and Chemical Toxicology. Vol. 26, Pg. 475, 1988.