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| CAS No.: | 1011347-39-9 |
|---|---|
| Name: | N-[(4-Fluorophenyl)methyl]carbamimidothioic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C9H11FN2S |
| Molecular Weight: | 198.26 |
| Synonyms: | N-[(4-Fluorophenyl)methyl]carbamimidothioic acid methyl ester; |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 285.8 °C at 760 mmHg |
| Flash Point: | 126.6 °C |
| PSA: | 61.18000 |
| LogP: | 2.70370 |
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Specification
The N-[(4-Fluorophenyl)methyl]carbamimidothioic acid methyl ester with the CAS number 1011347-39-9 is also called Carbamimidothioic acid,N-[(4-fluorophenyl)methyl]-, methyl ester. Its molecular formula is C9H11FN2S. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the N-[(4-Fluorophenyl)methyl]carbamimidothioic acid methyl ester are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.86; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.5; (6)ACD/KOC (pH 5.5): 2.85; (7)ACD/KOC (pH 7.4): 23.6; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 61.18 Å2; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 53.93 cm3; (14)Molar Volume: 166.9 cm3; (15)Polarizability: 21.38×10-24cm3; (16)Surface Tension: 38.6 dyne/cm; (17)Enthalpy of Vaporization: 52.48 kJ/mol; (18)Vapour Pressure: 0.00275 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CSC(=N)NCc1ccc(cc1)F
(2)InChI: InChI=1/C9H11FN2S/c1-13-9(11)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12)
(3)InChIKey: JYBVUQWDXFHXLI-UHFFFAOYAK