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| CAS No.: | 913835-28-6 |
|---|---|
| Name: | 3-(N-CYCLOPROPYLSULPHAMOYL)BENZENEBORONIC ACID 98 |
| Molecular Structure: | |
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| Formula: | C9H12BNO4S |
| Molecular Weight: | 241.076 |
| Synonyms: | Boronicacid, [3-[(cyclopropylamino)sulfonyl]phenyl]- (9CI);3-(Cyclopropylsulfamoyl)phenylboronic acid;[3-(N-Cyclopropylsulfamoyl)phenyl]boronicacid; |
| Density: | 1.45g/cm3 |
| Melting Point: | 126-128 |
| Boiling Point: | 484.4 °C at 760 mmHg |
| Flash Point: | 246.8 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 95.01000 |
| LogP: | 0.27880 |
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- Total:21 Page 1 of 1 1
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Specification
The Boronicacid, B-[3-[(cyclopropylamino)sulfonyl]phenyl]-, with CAS registry number 913835-28-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Sulfonamides. It has the systematic name of [3-(cyclopropylsulfamoyl)phenyl]boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C9H12BNO4S.
(1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.47; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 95.01 Å2; (9)Index of Refraction: 1.612; (10)Molar Refractivity: 57.58 cm3; (11)Molar Volume: 165.4 cm3; (12)Polarizability: 22.82 10-24cm3; (13)Surface Tension: 63.2 dyne/cm; (14)Density: 1.45 g/cm3; (15)Flash Point: 246.8 °C; (16)Enthalpy of Vaporization: 78.97 kJ/mol; (17)Boiling Point: 484.4 °C at 760 mmHg; (18)Vapour Pressure: 3.39E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)S(=O)(=O)NC2CC2)(O)O
(2)InChI: InChI=1/C9H12BNO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11-13H,4-5H2
(3)InChIKey: WIZSPBQIRRAOMO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H12BNO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11-13H,4-5H2
(5)Std. InChIKey: WIZSPBQIRRAOMO-UHFFFAOYSA-N