3-(Methylsulfonyl)phenylboronic acid supplier

Name
3-(Methylsulfonyl)phenylboronic acid
EINECS
CAS No. 373384-18-0
Article Data1
CAS DataBase
Density 1.39 g/cm³
Solubility
Melting Point 102-110 °C
Formula C₇H₉BO₄S
Boiling Point 478.3 °C at 760 mmHg
Molecular Weight 200.023
Flash Point 243.1 °C
Transport Information
Appearance
Safety 26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [3-(methylsulfonyl)phenyl]- (9CI);(3-Methylsulfonylphenyl)boronic acid;3-Methanesulfonylphenylboronic acid;
PSA 82.98000
LogP -0.14930

3-(Methylsulfonyl)phenylboronic acid Specification

The IUPAC name of 3-(Methylsulfonyl)phenylboronic acid is (3-methylsulfonylphenyl)boronic acid. With the CAS registry number 373384-18-0, it is also named as Boronic acid,B-[3-(methylsulfonyl)phenyl]-. The product's categories are Blocks; Boronic Acids; Aryl; Organoborons. In addition, its molecular formula is C₇H₉BO₄S and molecular weight is 200.02.

The other characteristics of 3-(Methylsulfonyl)phenylboronic acid can be summarized as: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.78; (8)ACD/KOC (pH 7.4): 6.86; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.98 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 46.73 cm³; (15)Molar Volume: 143.1 cm³; (16)Polarizability: 18.52×10^-24cm³; (17)Surface Tension: 54.8 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 243.1 °C; (20)Melting Point: 102-110 °C; (21)Enthalpy of Vaporization: 78.2 kJ/mol; (22)Boiling Point: 478.3 °C at 760 mmHg; (23)Vapour Pressure: 5.89E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=S(=O)(c1cc(B(O)O)ccc1)C
(2)InChI: InChI=1/C7H9BO4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
(3)InChIKey: HZFFUMBZBGETES-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
(5)Std. InChIKey: HZFFUMBZBGETES-UHFFFAOYSA-N

Product Name

3-(Methylsulfonyl)phenylboronic acid

3-(Methylsulfonyl)phenylboronic acid Specification

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