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EINECS 223-877-3
CAS No. 4104-75-0 Density 1.221 g/cm3
Solubility Melting Point 99 °C
Formula C8H10N2S Boiling Point 267.1 °C at 760 mmHg
Molecular Weight 166.24 Flash Point 115.3 °C
Transport Information UN 2811 Appearance
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4104-75-0 (1-Methyl-1-phenyl-thiourea) Hazard Symbols Xn



1-Methyl-1-phenyl-thiourea Specification

The 1-Methyl-1-phenyl-thiourea, with the CAS registry number 4104-75-0, is also known as 1-Phenyl-1-methylthiourea. Its EINECS registry number is 223-877-3. This chemical's molecular formula is C8H10N2S and molecular weight is 166.24. What's more, its IUPAC name is 1-Methyl-1-phenylthiourea.

Physical properties about 1-Methyl-1-phenyl-thiourea are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.61; (6)ACD/BCF (pH 7.4): 2.61; (7)ACD/KOC (pH 5.5): 69.08; (8)ACD/KOC (pH 7.4): 69.09; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 51.39 cm3; (15)Molar Volume: 136 cm3; (16)Polarizability: 20.37×10-24 cm3; (17)Surface Tension: 63.9 dyne/cm; (18)Density: 1.221 g/cm3; (19)Flash Point: 115.3 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 267.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00831 mmHg at 25 °C.

Preparation of 1-Methyl-1-phenyl-thiourea: this chemical is prepared by 3-Benzoyl-1-methyl-1-phenyl-thiourea. The reaction needs reagent NH2NH2. The reaction time is 10 minutes with reaction temperature of 25 °C. The yield is about 98 %.

1-Methyl-1-phenyl-thiourea can be obtained by 3-Benzoyl-1-methyl-1-phenyl-thiourea.

Uses of 1-Methyl-1-phenyl-thiourea: it is used to produce other chemicals. For example, it is used to produce S-Ethyl-N-methyl-N-phenyl-isothiourea; hydriodide by heating. The reaction needs solvent Acetone. The reaction time is 4 hours. The yield is about 86 %.

1-Methyl-1-phenyl-thiourea can be used to produce S-Ethyl-N-methyl-N-phenyl-isothiourea; hydriodid.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(N(c1ccccc1)C)N
(2) InChI: InChI=1/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)

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