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66892-30-6

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Basic Information
CAS No.: 66892-30-6
Name: (2-METHOXY-BENZYL)-THIOUREA
Article Data: 3
Molecular Structure:
Molecular Structure of 66892-30-6 ((2-METHOXY-BENZYL)-THIOUREA)
Formula: C9H12N2OS
Molecular Weight: 196.273
Synonyms: (2-Methoxy-benzyl)-thiourea;
Density: 1.198 g/cm3
Boiling Point: 331.3 °C at 760 mmHg
Flash Point: 154.2 °C
PSA: 83.91000
LogP: 2.14000
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Specification

The Thiourea,N-[(2-methoxyphenyl)methyl]-, with the CAS registry number of 66892-30-6, is also known as (2-Methoxy-benzyl)-thiourea. Its molecular formula is C9H12N2OS and molecular weight is 196.269380. What's more, its IUPAC name is (2-Methoxyphenyl)methylthiourea.

Physical properties about the Thiourea,N-[(2-methoxyphenyl)methyl]- are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.28; (6)ACD/BCF (pH 7.4): 3.28; (7)ACD/KOC (pH 5.5): 81.43; (8)ACD/KOC (pH 7.4): 81.43; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.8 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 56.9 cm3; (15)Molar Volume: 163.7 cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.198 g/cm3; (18)Flash Point: 154.2 °C; (19)Enthalpy of Vaporization: 57.4 kJ/mol; (20)Boiling Point: 331.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000157 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(N)NCc1ccccc1OC
(2) InChI: InChI=1/C9H12N2OS/c1-12-8-5-3-2-4-7(8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
(3) InChIKey: GSRPPAKIJBKMEY-UHFFFAOYAC