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| CAS No.: | 698-90-8 |
|---|---|
| Name: | Cyclohexylurea |
| Molecular Structure: | |
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| Formula: | C7H14N2O |
| Molecular Weight: | 142.201 |
| Synonyms: | Urea,cyclohexyl- (6CI,7CI,8CI,9CI);1-Cyclohexylurea;Cyclohexylurea;Monocyclohexylurea;N-Cyclohexylurea;NSC 23790;NSC 27454; |
| EINECS: | 211-822-6 |
| Density: | 1.05 g/cm3 |
| Melting Point: | 194-196 °C |
| Boiling Point: | 240.3 °C at 760 mmHg |
| Flash Point: | 99.2 °C |
| Appearance: | powder |
| Safety: | 22-24/25 |
| PSA: | 55.12000 |
| LogP: | 2.07860 |
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Specification
The IUPAC name of Cyclohexylurea is cyclohexylurea. With the CAS registry number 698-90-8, it is also named as Urea, cyclohexyl-. The product's categories are Pharmaceutical Intermediates; Miscellaneous Biochemicals; Ring Systems. Besides, it is powder, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C7H14N2O and molecular weight is 142.20. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.
The other characteristics of this product can be summarized as: (1)EINECS: 211-822-6; (2)ACD/LogP: 0.83; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.83; (5)ACD/LogD (pH 7.4): 0.83; (6)ACD/BCF (pH 5.5): 2.52; (7)ACD/BCF (pH 7.4): 2.52; (8)ACD/KOC (pH 5.5): 67.54; (9)ACD/KOC (pH 7.4): 67.54; (10)#H bond acceptors: 3; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 39.77 cm3; (15)Molar Volume: 135.1 cm3; (16)Surface Tension: 41 dyne/cm; (17)Density: 1.05 g/cm3; (18)Flash Point: 99.2 °C; (19)Melting Point: 194-196 °C; (20)Enthalpy of Vaporization: 47.73 kJ/mol; (21)Boiling Point: 240.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0381 mmHg at 25 °C.
Preparation of Cyclohexylurea: this chemical can be prepared by Cyclohexyl-cyanamide.
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This reaction needs Dilute hydrochloride acid. The yield is 90 %.
Uses of Cyclohexylurea: it can react with tert-Butyl-methylene-amine to get 5-tert-Butyl-1-cyclohexyl-[1,3,5]triazinan-2-one.
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This reaction will occur by heating for 4 hours. The yield is 96 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(NC1CCCCC1)N
(2)InChI: InChI=1/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
(3)InChIKey: WUESWDIHTKHGQA-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1370mg/kg (1370mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Archivum Immunologiae et Therapiae Experimentalis. Vol. 21, Pg. 517, 1973. |