Name: 2-(METHYLSULFINYL)PHENYLBORONIC ACID
SKU: 850567-97-4

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Basic Information

Molecular Structure:
CAS No.:	850567-97-4
Name:	2-(METHYLSULFINYL)PHENYLBORONIC ACID
Article Data:	1

Formula:	C₇H₉BO₃S
Molecular Weight:	184.024
Synonyms:	Boronicacid, [2-(methylsulfinyl)phenyl]- (9CI);2-(Methylsulphonyl)phenylboronicacid;2-(Methylsulphinyl)benzeneboronic acid;
Density:	1.37 g/cm³
Melting Point:	118-122 °C
Boiling Point:	440.5 °C at 760 mmHg
Flash Point:	220.2 °C
Solubility:	Slightly soluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	76.74000
LogP:	-0.03050

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Specification

The IUPAC name of Boronic acid,B-[2-(methylsulfinyl)phenyl]- is (2-methylsulfinylphenyl)boronic acid. With the CAS registry number 850567-97-4, it is also named as 2-(Methylsulphinyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C₇H₉BO₃S and its molecular weight is 184.02.

The other characteristics of Boronic acid,B-[2-(methylsulfinyl)phenyl]- can be summarized as: (1)ACD/LogP: -0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.55; (8)ACD/KOC (pH 7.4): 19.85; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.74 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 46.78 cm³; (15)Molar Volume: 133.8 cm³; (16)Polarizability: 18.54×10^-24cm³; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 220.2 °C; (20)Melting Point: 118-122 °C; (21)Enthalpy of Vaporization: 73.53 kJ/mol; (22)Boiling Point: 440.5 °C at 760 mmHg; (23)Vapour Pressure: 1.55E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=S(c1ccccc1B(O)O)C
(2)InChI: InChI=1/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
(3)InChIKey: PHORKVSBWZGTEX-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
(5)Std. InChIKey: PHORKVSBWZGTEX-UHFFFAOYSA-N