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898748-69-1

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Basic Information
CAS No.: 898748-69-1
Name: 2-Chloro-4,5-difluorobenzothiazole
Molecular Structure:
Molecular Structure of 898748-69-1 (2-Chloro-4,5-difluorobenzothiazole)
Formula: C7H2ClF2NS
Molecular Weight: 205.6123
Synonyms: 2-Chloro-4,5-difluoro-1,3-benzothiazole;
Density: 1.624 g/cm3
Boiling Point: 259.161 °C at 760 mmHg
Flash Point: 110.537 °C
PSA: 41.13000
LogP: 3.22790
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Specification

The Benzothiazole,2-chloro-4,5-difluoro-, with CAS registry number 898748-69-1, belongs to the following product category: Thiazole. It has the systematic name of 2-chloro-4,5-difluoro-1,3-benzothiazole. And the chemical formula of this chemical is C7H2ClF2NS.

Physical properties of Benzothiazole,2-chloro-4,5-difluoro-: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.697; (4)ACD/LogD (pH 7.4): 2.697; (5)ACD/BCF (pH 5.5): 66.04; (6)ACD/BCF (pH 7.4): 66.04; (7)ACD/KOC (pH 5.5): 698.601; (8)ACD/KOC (pH 7.4): 698.601; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 45.454 cm3; (15)Molar Volume: 126.623 cm3; (16)Polarizability: 18.019×10-24cm3; (17)Surface Tension: 51.092 dyne/cm; (18)Enthalpy of Vaporization: 47.674 kJ/mol; (19)Vapour Pressure: 0.021 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(c(c1F)F)nc(s2)Cl
(2)InChI: InChI=1/C7H2ClF2NS/c8-7-11-6-4(12-7)2-1-3(9)5(6)10/h1-2H
(3)InChIKey: VPFICXLOHHXTHJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H2ClF2NS/c8-7-11-6-4(12-7)2-1-3(9)5(6)10/h1-2H
(5)Std. InChIKey: VPFICXLOHHXTHJ-UHFFFAOYSA-N