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85391-66-8

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Basic Information
CAS No.: 85391-66-8
Name: 4-chloro-2-(2,6-dichlorophenoxy)benzothiazole
Molecular Structure:
Molecular Structure of 85391-66-8 (4-chloro-2-(2,6-dichlorophenoxy)benzothiazole)
Formula: C13H6Cl3NOS
Molecular Weight: 330.61684
Synonyms: 4-Chloro-2-(2,6-dichlorophenoxy)benzothiazole;
EINECS: 286-822-2
Density: 1.554 g/cm3
Boiling Point: 445.6 °C at 760 mmHg
Flash Point: 223.3 °C
PSA: 50.36000
LogP: 6.04880
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Specification

The Benzothiazole,4-chloro-2-(2,6-dichlorophenoxy)-, with the CAS registry number 85391-66-8, is also known as 4-Chloro-2-(2,6-dichlorophenoxy)benzothiazole. Its EINECS registry number is 286-822-2. This chemical's molecular formula is C13H6Cl3NOS and molecular weight is 330.61684. What's more, both its IUPAC name and systematic name are the same which is called 4-Chloro-2-(2,6-dichlorophenoxy)-1,3-benzothiazole.

Physical properties about Benzothiazole,4-chloro-2-(2,6-dichlorophenoxy)- are: (1) ACD/LogP: 6.33; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 6.33; (4) ACD/LogD (pH 7.4): 6.33; (5) ACD/BCF (pH 5.5): 38329.6; (6) ACD/BCF (pH 7.4): 38329.64; (7) ACD/KOC (pH 5.5): 66447.23; (8) ACD/KOC (pH 7.4): 66447.3; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 50.36 Å2; (13)Index of Refraction: 1.694; (14) Molar Refractivity: 81.69 cm3; (15) Molar Volume: 212.6 cm3; (16) Surface Tension: 58 dyne/cm; (17) Density: 1.554 g/cm3; (18) Flash Point: 223.3 °C; (19) Enthalpy of Vaporization: 67.65 kJ/mol; (20) Boiling Point: 445.6 °C at 760 mmHg; (21) Vapour Pressure: 1.03E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc3cccc(Cl)c3Oc1nc2c(s1)cccc2Cl
(2) InChI: InChI=1/C13H6Cl3NOS/c14-7-3-2-6-10-11(7)17-13(19-10)18-12-8(15)4-1-5-9(12)16/h1-6H
(3) InChIKey: AWYLGYOINMTQQQ-UHFFFAOYAC