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886745-59-1

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Basic Information
CAS No.: 886745-59-1
Name: 5-methoxy-4-nitrobenzo[d]thiazole-2-carboxylic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 886745-59-1 (5-methoxy-4-nitrobenzo[d]thiazole-2-carboxylic acid)
Formula: C9H6N2O5S
Molecular Weight: 254.223
Synonyms: 5-Methoxy-4-nitro-1,3-benzothiazole-2-carboxylicacid;
Density: 1.644 g/cm3
Boiling Point: 515.675 °C at 760 mmHg
Flash Point: 265.671 °C
PSA: 133.48000
LogP: 2.43450
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Specification

This chemical is called 2-Benzothiazolecarboxylic acid, 5-methoxy-4-nitro-, and it can also be named as 5-methoxy-4-nitro-1,3-benzothiazole-2-carboxylic acid. With the molecular formula of C9H6N2O5S, its molecular weight is 254.22. The CAS registry number of this chemical is 886745-59-1.

Other characteristics of the 2-Benzothiazolecarboxylic acid, 5-methoxy-4-nitro- can be summarised as followings: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 133.48 Å2; (11)Index of Refraction: 1.715; (12)Molar Refractivity: 60.725 cm3; (13)Molar Volume: 154.626 cm3; (14)Polarizability: 24.073×10-24cm3; (15)Surface Tension: 80.176 dyne/cm; (16)Density: 1.644 g/cm3; (17)Flash Point: 265.671 °C; (18)Enthalpy of Vaporization: 82.92 kJ/mol; (19)Boiling Point: 515.675 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21).

You can still convert the following datas into molecular structure: 
1.SMILES: COc1ccc2c(c1N(=O)=O)nc(s2)C(=O)O
2.InChI: InChI=1/C9H6N2O5S/c1-16-4-2-3-5-6(7(4)11(14)15)10-8(17-5)9(12)13/h2-3H,1H3,(H,12,13)
3.InChIKey: KFABCBLZDFFRFD-UHFFFAOYAE