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363179-57-1

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Basic Information
CAS No.: 363179-57-1
Name: 2,3-Difluorophenyl Isothiocyanate
Article Data: 2
Molecular Structure:
Molecular Structure of 363179-57-1 (2,3-Difluorophenyl Isothiocyanate)
Formula: C7H3F2NS
Molecular Weight: 171.17
Synonyms: 1,2-difluoro-3-isothiocyanatobenzene;Benzene, 1,2-difluoro-3-isothiocyanato-;
Density: 1.26 g/cm3
Boiling Point: 233.4 °C at 760 mmHg
Flash Point: 95 °C
PSA: 44.45000
LogP: 2.69910
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Specification

The 2,3-Difluorophenyl Isothiocyanate, with the CAS registry number 363179-57-1, has the systmatic name of 1,2-difluoro-3-isothiocyanatobenzene. It belongs to the product category of Isothiocyanate. And the molecular formula of the chemical is C7H3F2NS.

The characteristics of 2,3-Difluorophenyl Isothiocyanate are as followings: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.32; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 196.03; (6)ACD/BCF (pH 7.4): 196.03; (7)ACD/KOC (pH 5.5): 1522.15; (8)ACD/KOC (pH 7.4): 1522.15; (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: 1.536; (14)Molar Refractivity: 42.37 cm3; (15)Molar Volume: 135.8 cm3; (16)Polarizability: 16.79×10-24cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 95 °C; (20)Enthalpy of Vaporization: 45.1 kJ/mol; (21)Boiling Point: 233.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0853 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(/N=C=S)cccc1F
(2)InChI: InChI=1/C7H3F2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
(3)InChIKey: LXZMTMXKVJBKNI-UHFFFAOYAS