CAS No.13281-03-3,1-OCTYL-2-THIOUREA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13281-03-3
Name:	1-OCTYL-2-THIOUREA
Article Data:	4

Formula:	C₉H₂₀N₂S
Molecular Weight:	188.337
Synonyms:	Thiourea,octyl- (9CI);Urea, 1-octyl-2-thio- (7CI,8CI);N-Octylthiourea;
Density:	0.967 g/cm³
Melting Point:	94-96 °C
Boiling Point:	277.1 °C at 760 mmHg
Flash Point:	121.4 °C
Solubility:	at 25 deg C (mg/L): 3112
Risk Codes:	20/21/22
Safety:	26-36/37/39
PSA:	70.14000
LogP:	3.27130

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Specification

The Thiourea, N-octyl- is an organic compound with the formula C₉H₂₀N₂S. The IUPAC name of this chemical is Octylthiourea. With the CAS registry number 13281-03-3, it is also named as 1-Octylthiourea. Besides, its molecular weight is 188.33.

Physical properties about Thiourea, N-octyl- are: (1)ACD/LogP: 3.01; (2)ACD/LogD (pH 5.5): 3.01; (3)ACD/LogD (pH 7.4): 3.01; (4)ACD/BCF (pH 5.5): 113.94; (5)ACD/BCF (pH 7.4): 113.94; (6)ACD/KOC (pH 5.5): 1032.2; (7)ACD/KOC (pH 7.4): 1032.22; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 38.57 Å²; (12)Index of Refraction: 1.509; (13)Molar Refractivity: 58.16 cm³; (14)Molar Volume: 194.5 cm³; (15)Polarizability: 23.05×10^-24 cm³; (16)Surface Tension: 41.4 dyne/cm; (17)Density: 0.967 g/cm³; (18)Flash Point: 121.4 °C; (19)Enthalpy of Vaporization: 51.57 kJ/mol; (20)Boiling Point: 277.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00461 mmHg at 25 °C.

Preparation: this chemical can be prepared by (1-Benzotriazol-1-yl-octyl)-thiourea. This reaction will need reagent NaBH₄ and solvent tetrahydrofuran. The reaction time is 30 min. The yield is about 60%.

Thiourea, N-octyl- and Octyl-thiourea can be obtained by (1-Benzotriazol-1-yl-octyl)-thiourea

Uses of Thiourea, N-octyl-: it can be used to produce 2-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-octyl-isothiourea. It will need reagent NaOH and solvent acetonitrile with reaction time of 48 hours. The yield is about 77%.

Thiourea, N-octyl- and 4-Bromo-5-methyl-2-phenyl-1,2-dihydro-pyrazol-3-one can be used to produce 2-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-octyl-isothiourea

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you are 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)InChI: InChI=1/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)
(2)InChIKey: QAKUNEDFMJPMGO-UHFFFAOYAK
(3)Std. InChI: InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)
(4)Std. InChIKey: QAKUNEDFMJPMGO-UHFFFAOYSA-N