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4-Fluoro-2-methylphenyl isothiocyanate

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Name

4-Fluoro-2-methylphenyl isothiocyanate

EINECS N/A
CAS No. 52317-97-2 Density 1.12 g/cm3
PSA 44.45000 LogP 2.86840
Solubility N/A Melting Point N/A
Formula C8H6FNS Boiling Point 252.8 °C at 760 mmHg
Molecular Weight 167.2 Flash Point 106.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 52317-97-2 (4-Fluoro-2-methylphenyl isothiocyanate) Hazard Symbols CorrosiveC;ToxicT;IrritantXi
Synonyms

Benzene, 4-fluoro-1-isothiocyanato-2-methyl-;

 

4-Fluoro-2-methylphenyl isothiocyanate Specification

The 4-Fluoro-2-methylphenyl isothiocyanate, with the CAS registry number of 52317-97-2, is also known as Benzene, 4-fluoro-1-isothiocyanato-2-methyl-. Its molecular formula is C8H6FNS and molecular weight is 167.2. What's more, its IUPAC name is 4-Fluoro-1-isothiocyanato-2-methylbenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the 4-Fluoro-2-methylphenyl isothiocyanate are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 409.69; (6)ACD/BCF (pH 7.4): 409.69; (7)ACD/KOC (pH 5.5): 2579.89; (8)ACD/KOC (pH 7.4): 2579.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 46.92 cm3; (15)Molar Volume: 148.1 cm3; (16)Surface Tension: 31 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 106.7 °C; (19)Enthalpy of Vaporization: 47.03 kJ/mol; (20)Boiling Point: 252.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0302 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(c(\N=C=S)cc1)C
(2) InChI: InChI=1/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(3) InChIKey: WFIPMZZOAIIOOG-UHFFFAOYAD

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