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CAS No.: | 622-52-6 |
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Name: | 4-METHYLPHENYLTHIOUREA |
Article Data: | 94 |
Molecular Structure: | |
Formula: | C8H10N2S |
Molecular Weight: | 166.247 |
Synonyms: | Thiourea,(4-methylphenyl)- (9CI);Urea, 2-thio-1-p-tolyl- (6CI,7CI,8CI);(4-Methylphenyl)thiourea;(p-Methylphenyl)thiourea;1-(4-Methylphenyl)thiourea;1-(p-Methylphenyl)thiourea;1-p-Tolylthiourea;4-Tolylthiourea;N-(4-Methylphenyl)thiourea;N-(p-Methylphenyl)thiourea;N-p-Tolylthiourea;NSC28041;p-Tolylthiocarbamide;p-Tolylthiourea; |
EINECS: | 210-740-8 |
Density: | 1.242 g/cm3 |
Melting Point: | 186 °C |
Boiling Point: | 282.5 °C at 760 mmHg |
Flash Point: | 124.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 25 |
Safety: | 20-36-45-60 |
PSA: | 70.14000 |
LogP: | 2.42380 |
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The Thiourea, N-(4-methylphenyl)-, with the CAS registry number of 622-52-6, is also known as p-Tolylthiourea. Its EINECS registry number is 210-740-8. This chemical's molecular formula is C8H10N2S and molecular weight is 166.24. What's more, its IUPAC name is (4-Methylphenyl)thiourea. This chemical's classification code is Agricultural Chemical. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant. Besides, the storage place must be locked, the key must be kept by technical experts and their assistants.
Physical properties about Thiourea, N-(4-methylphenyl)- are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.73; (6)ACD/BCF (pH 7.4): 4.73; (7)ACD/KOC (pH 5.5): 105.78; (8)ACD/KOC (pH 7.4): 105.78; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 51.51 cm3; (15)Molar Volume: 133.8 cm3; (16)Polarizability: 20.42×10-24 cm3; (17)Surface Tension: 64.5 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 124.6 °C; (20)Enthalpy of Vaporization: 52.14 kJ/mol; (21)Boiling Point: 282.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00335 mmHg at 25 °C; (23)Melting Point: 186 °C.
Preparation: this chemical is prepared by 1-Benzoyl-3-p-tolyl-thiourea. The reaction needs reagent 5 % aq. NaOH. The reaction time is 15 minutes with reaction temperature of 70-83 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce S-Methyl-N-p-tolyl-isothiourea at heating. This reaction needs solvent Methanol. The yield is about 65 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic if swallowed. And this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of accident or if you feel unwell seek medical advice immediately. Besides, this material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1ccc(cc1)C)N
(2) InChI: InChI=1/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(3) InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYAI
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | oral | 100mg/kg (100mg/kg) | Journal of Medicinal and Pharmaceutical Chemistry. Vol. 4, Pg. 147, 1961. | |
rat | LDLo | oral | 5mg/kg (5mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 45, 1953. |