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39785-46-1

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Basic Information
CAS No.: 39785-46-1
Name: Naphtho[1,2-d]thiazole-2-carbonitrile (9CI)
Article Data: 2
Molecular Structure:
Molecular Structure of 39785-46-1 (Naphtho[1,2-d]thiazole-2-carbonitrile (9CI))
Formula: C12H6N2S
Molecular Weight: 210.259
Synonyms: Benzo[e][1,3]benzothiazole-2-carbonitrile;Naphtho[1,2-d]thiazole-2-carbonitrile (9CI);
Density: 1.39 g/cm3
Boiling Point: 403.254 °C at 760 mmHg
Flash Point: 197.681 °C
PSA: 64.92000
LogP: 3.32118
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Specification

This chemical is called Naphtho[1,2-d]thiazole-2-carbonitrile, and its systematic name is benzo[e][1,3]benzothiazole-2-carbonitrile. With the molecular formula of C12H6N2S, its molecular weight is 210.25. In addition, the CAS registry number of this chemical is 39785-46-1, and its product category is Benzothiazole.

Other characteristics of the Naphtho[1,2-d]thiazole-2-carbonitrile can be summarised as followings: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.598; (4)ACD/LogD (pH 7.4): 3.598; (5)ACD/BCF (pH 5.5): 319.283; (6)ACD/BCF (pH 7.4): 319.283; (7)ACD/KOC (pH 5.5): 2158.213; (8)ACD/KOC (pH 7.4): 2158.213; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.92 Å2; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 62.374 cm3; (15)Molar Volume: 151.235 cm3; (16)Polarizability: 24.727×10-24cm3; (17)Surface Tension: 73.783 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 197.681 °C; (20)Enthalpy of Vaporization: 65.452 kJ/mol; (21)Boiling Point: 403.254 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc2c(c1)ccc3c2nc(s3)C#N
(2)InChI: InChI=1/C12H6N2S/c13-7-11-14-12-9-4-2-1-3-8(9)5-6-10(12)15-11/h1-6H
(3)InChIKey: UKNUROSVHCRWMU-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C12H6N2S/c13-7-11-14-12-9-4-2-1-3-8(9)5-6-10(12)15-11/h1-6H
(5)Std. InChIKey: UKNUROSVHCRWMU-UHFFFAOYSA-N