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499769-94-7

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Basic Information
CAS No.: 499769-94-7
Name: 2,1,3-BENZOTHIADIAZOL-4-YLBORONIC ACID
Molecular Structure:
Molecular Structure of 499769-94-7 (2,1,3-BENZOTHIADIAZOL-4-YLBORONIC ACID)
Formula: C6H5BN2O2S
Molecular Weight: 179.99
Synonyms: 2,1,3-BenzothiadIiazol-4-ylboronic acid;
Density: 1.53 g/cm3
Melting Point: 166.3℃
Boiling Point: 383.1 °C at 760 mmHg
Flash Point: 185.5 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 94.48000
LogP: -0.62890
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Specification

The Boronic acid,2,1,3-benzothiadiazol-4-yl- (9CI), with the CAS registry number 499769-94-7, is also known as 2,1,3-BenzothiadIiazol-4-ylboronic acid. This chemical's molecular formula is C6H5BN2O2S and molecular weight is 179.992. What's more, its systematic name is 2,1,3-Benzothiadiazol-7-ylboronic acid.

Physical properties about Boronic acid,2,1,3-benzothiadiazol-4-yl- (9CI) are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)#H bond acceptors: 4; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 94.48 Å2; (8)Index of Refraction: 1.686; (9)Molar Refractivity: 44.58 cm3; (10)Molar Volume: 117.1 cm3; (11)Polarizability: 17.67×10-24 cm3; (12)Surface Tension: 82.1 dyne/cm; (13)Density: 1.53 g/cm3; (14)Flash Point: 185.5 °C; (15)Enthalpy of Vaporization: 66.62 kJ/mol; (16)Boiling Point: 383.1 °C at 760 mmHg; (17)Vapour Pressure: 1.49E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cccc2c1nsn2)(O)O
(2) InChI: InChI=1/C6H5BN2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H
(3) InChIKey: RVXHEMODAHHASJ-UHFFFAOYAB