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Name |
N-(3,4-Dichlorophenyl)urea |
EINECS | N/A |
CAS No. | 2327-02-8 | Density | 1.534 g/cm3 |
PSA | 55.12000 | LogP | 3.25730 |
Solubility | N/A | Melting Point |
155.6-156.3 °C |
Formula | C7H6Cl2N2O | Boiling Point | 302.2 °C at 760 mmHg |
Molecular Weight | 205.043 | Flash Point | 136.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
n'-3,4-Dichlorophenylurea; |
Article Data | 9 |
The Urea,N-(3,4-dichlorophenyl)-, with the CAS registry number of 2327-02-8, is also known as n'-3,4-Dichlorophenylurea. This chemical's molecular formula is C7H6Cl2N2O and molecular weight is 205.04. What's more, its IUPAC name is (3,4-Dichlorophenyl)urea.
Physical properties about the Urea,N-(3,4-dichlorophenyl)- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.5; (6)ACD/BCF (pH 7.4): 51.49; (7)ACD/KOC (pH 5.5): 584.65; (8)ACD/KOC (pH 7.4): 584.64; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 49.21 cm3; (15)Molar Volume: 133.5 cm3; (16)Surface Tension: 60.1 dyne/cm; (17)Density: 1.534 g/cm3; (18)Flash Point: 136.5 °C; (19)Enthalpy of Vaporization: 54.24 kJ/mol; (20)Boiling Point: 302.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00101 mmHg at 25 °C.
Preparation: this chemical is prepared by 1,2-Dichloro-4-isocyanato-benzene. The reaction needs reagent NH3 and solvent Tetrahydrofuran. The reaction time is 2 h with reaction temperature of 20 °C. The yield is about 65 %.
Uses: it is used to produce other chemicals. For example, it is used to produce 1-Cyanoacetyl-3-(3,4-dichloro-phenyl)-urea. This reaction needs reagent Acetic anhydride. The reaction time is 3 h with reaction temperature of 60 °C. The yield is about 65 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(NC(=O)N)cc1Cl
(2) InChI: InChI=1/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
(3) InChIKey: CYESCLHCWJKRKM-UHFFFAOYAB
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | > 500mg/kg (500mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 386, 1973. Link to PubMed |