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86801-04-9

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Basic Information
CAS No.: 86801-04-9
Name: 1-(3-Acetylphenyl)-2-thiourea
Article Data: 3
Molecular Structure:
Molecular Structure of 86801-04-9 (1-(3-Acetylphenyl)-2-thiourea)
Formula: C9H10N2OS
Molecular Weight: 194.257
Synonyms: Thiourea,(3-acetylphenyl)- (9CI);(3-Acetylphenyl)thiourea;3'-Thioureidoacetophenone;
Density: 1.302 g/cm3
Melting Point: 165-167 °C
Boiling Point: 347.8 °C at 760 mmHg
Flash Point: 164.1 °C
Hazard Symbols: Xi
Risk Codes: 43
Safety: 36/37
PSA: 87.21000
LogP: 2.31800
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Specification

The 1-(3-Acetylphenyl)-2-thiourea, with the CAS registry number 86801-04-9, is also known as Thiourea, N-(3-acetylphenyl)-. This chemical's molecular formula is C9H10N2OS and molecular weight is 194.25. Its systematic name is called 1-(3-acetylphenyl)thiourea.

Physical properties about 1-(3-Acetylphenyl)-2-thiourea are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.08; (8)ACD/KOC (pH 7.4): 46.08; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.685; (13)Molar Refractivity: 56.71 cm3; (14)Molar Volume: 149 cm3; (15)Surface Tension: 67.2 dyne/cm; (16)Density: 1.302 g/cm3; (17)Melting Point: 165-167 °C; (18)Flash Point: 164.1 °C; (19)Enthalpy of Vaporization: 59.21 kJ/mol; (20)Boiling Point: 347.8 °C at 760 mmHg; (21)Vapour Pressure: 5.25E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1cc(ccc1)C(=O)C)N
(2)InChI: InChI=1/C9H10N2OS/c1-6(12)7-3-2-4-8(5-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
(3)InChIKey: NTHCFGIAOBBZFD-UHFFFAOYAO