Name: 3-MERCAPTOPHENYLBORONIC ACID
SKU: 352526-01-3

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Basic Information

Molecular Structure:
CAS No.:	352526-01-3
Name:	3-MERCAPTOPHENYLBORONIC ACID

Formula:	C₆H₇BO₂S
Molecular Weight:	153.9946
Synonyms:	Boronicacid, (3-mercaptophenyl)- (9CI);3-Mercaptophenylboronic acid;
Density:	1.27 g/cm³
Melting Point:	196-201 ºC
Boiling Point:	345.3 °C at 760 mmHg
Flash Point:	162.6 °C
PSA:	79.26000
LogP:	-0.34490

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Specification

The Boronicacid, B-(3-mercaptophenyl)-, with the CAS registry number 352526-01-3, is also known as 3-Mercaptophenylboronicacid. It belongs to the product categories of Blocks; Boronic Acids; Aryl; Boronic Acids and Derivatives. This chemical's molecular formula is C₆H₇BO₂S and molecular weight is 153.9946. What's more, its systematic name is (3-Sulfanylphenyl)boronic acid.

Physical properties about Boronicacid, B-(3-mercaptophenyl)- are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 12.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 192.15; (8)ACD/KOC (pH 7.4): 9.24; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.76 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 41.13 cm³; (15)Molar Volume: 121.1 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 162.6 °C; (20)Enthalpy of Vaporization: 62.2 kJ/mol; (21)Boiling Point: 345.3 °C at 760 mmHg; (22)Vapour Pressure: 2.36E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1cccc(S)c1
(2) InChI: InChI=1/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H
(3) InChIKey: OBCKMTLUSKYKIW-UHFFFAOYAW