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913835-90-2

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Basic Information
CAS No.: 913835-90-2
Name: 4-(1H-PYRROL-1-YLSULPHAMOYL)BENZENEBORONIC ACID 98
Molecular Structure:
Molecular Structure of 913835-90-2 (4-(1H-PYRROL-1-YLSULPHAMOYL)BENZENEBORONIC ACID 98)
Formula: C10H10BNO4S
Molecular Weight: 251.0667
Synonyms: Boronicacid, [4-(1H-pyrrol-1-ylsulfonyl)phenyl]- (9CI);
Density: 1.34g/cm3
Melting Point: 220-222
Boiling Point: 494.9 °C at 760 mmHg
Flash Point: 253.1 °C
Solubility: Slightly soluble in water.
Hazard Symbols: IrritantXi
PSA: 87.91000
LogP: 0.48570
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Specification

The Boronicacid, B-[4-(1H-pyrrol-1-ylsulfonyl)phenyl]-, with CAS registry number 913835-90-2, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of (4-pyrrol-1-ylsulfonylphenyl)boronic acid. And the chemical formula of this chemical is C10H10BNO4S.

Physical properties of Boronicacid, B-[4-(1H-pyrrol-1-ylsulfonyl)phenyl]-: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.29; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 87.91 Å2; (9)Index of Refraction: 1.596; (10)Molar Refractivity: 63.77 cm3; (11)Molar Volume: 187.2 cm3; (12)Polarizability: 25.28×10-24cm3; (13)Surface Tension: 54.9 dyne/cm; (14)Density: 1.34 g/cm3; (15)Flash Point: 253.1 °C; (16)Enthalpy of Vaporization: 80.29 kJ/mol; (17)Boiling Point: 494.9 °C at 760 mmHg; (18)Vapour Pressure: 1.3E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)S(=O)(=O)n2cccc2)(O)O
(2)InChI: InChI=1/C10H10BNO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h1-8,13-14H
(3)InChIKey: ONVBIHCHPHSAMF-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H10BNO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h1-8,13-14H
(5)Std. InChIKey: ONVBIHCHPHSAMF-UHFFFAOYSA-N