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13207-36-8

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Basic Information
CAS No.: 13207-36-8
Name: 4-OCTYL-3-THIOSEMICARBAZIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 13207-36-8 (4-OCTYL-3-THIOSEMICARBAZIDE)
Formula: C9H21N3S
Molecular Weight: 203.352
Synonyms: Semicarbazide,4-octyl-3-thio- (7CI,8CI);N-Octylhydrazinecarbothioamide;4-Octyl-3-thiosemicarbazide;Hydrazino(octylamino)methane-1-thione;AC1MC29C;SBB017762;CID2760251;1-Amino-3-octylthiourea;3-Amino-1-octyl-thiourea;
Density: 0.999 g/cm3
Melting Point: 47 °C
Boiling Point: 296.7 °C at 760 mmHg
Flash Point: 133.3 °C
PSA: 82.17000
LogP: 3.16680
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Specification

The Hydrazinecarbothioamide,N-octyl- with CAS registry number of 13207-36-8 is also known as 4-Octyl-3-thiosemicarbazide. The IUPAC name is 1-Amino-3-octylthiourea. In addition, the formula is C9H21N3S and the molecular weight is 203.35.

Physical properties about Hydrazinecarbothioamide,N-octyl- are: (1)ACD/LogP: 2.90; (2)ACD/LogD (pH 5.5): 2.9; (3)ACD/LogD (pH 7.4): 2.9; (4)ACD/BCF (pH 5.5): 94.15; (5)ACD/BCF (pH 7.4): 94.04; (6)ACD/KOC (pH 5.5): 900.43; (7)ACD/KOC (pH 7.4): 899.37; (8)#H bond acceptors: 3; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 61.75 cm3; (13)Molar Volume: 203.3 cm3; (14)Surface Tension: 43.2 dyne/cm; (15)Density: 0.999 g/cm3; (16)Flash Point: 133.3 °C; (17)Enthalpy of Vaporization: 53.65 kJ/mol; (18)Boiling Point: 296.7 °C at 760 mmHg; (19)Vapour Pressure: 0.00141 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCCCNC(=S)NN
2. InChI: InChI=1S/C9H21N3S/c1-2-3-4-5-6-7-8-11-9(13)12-10/h2-8,10H2,1H3,(H2,11,12,13)
3. InChIKey: HIVORGQURSSTBG-UHFFFAOYSA-N