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CAS No.: | 850567-98-5 |
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Name: | 4-(ISOPROPYLSULFONYLPHENYL)BORONIC ACID |
Molecular Structure: | |
Formula: | C9H13BO4S |
Molecular Weight: | 228.077 |
Synonyms: | Boronicacid, [4-[(1-methylethyl)sulfonyl]phenyl]- (9CI);4-(Isopropylsulfonyl)phenylboronic acid;[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid;4-(Isopropylsulphonyl)benzeneboronic acid; |
Density: | 1.29 g/cm3 |
Melting Point: | 126-128 °C |
Boiling Point: | 443.1 °C at 760 mmHg |
Flash Point: | 221.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 82.98000 |
LogP: | 0.62930 |
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The Boronic acid,B-[4-[(1-methylethyl)sulfonyl]phenyl]-, with the CAS registry number 850567-98-5, is also known as [4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C9H13BO4S and molecular weight is 228.07. What's more, its systematic name is (4-isopropylsulfonylphenyl)boronic acid.
Physical properties of Boronic acid,B-[4-[(1-methylethyl)sulfonyl]phenyl]- are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.58; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 82.98 Å2; (9)Index of Refraction: 1.546; (10)Molar Refractivity: 55.97 cm3; (11)Molar Volume: 176.5 cm3; (12)Polarizability: 22.18×10-24cm3; (13)Surface Tension: 49.2 dyne/cm; (14)Density: 1.29 g/cm3; (15)Flash Point: 221.8 °C; (16)Enthalpy of Vaporization: 73.85 kJ/mol; (17)Boiling Point: 443.1 °C at 760 mmHg; (18)Vapour Pressure: 1.25E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)S(=O)(=O)C(C)C)(O)O
(2)InChI: InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
(3)InChIKey: IGJLXIUSOMMUIV-UHFFFAOYSA-N