CAS No.1022922-17-3,5-ACETYL-2-CHLOROPHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1022922-17-3
Name:	5-ACETYL-2-CHLOROPHENYLBORONIC ACID

Formula:	C₈H₈BClO₃
Molecular Weight:	198.414
Synonyms:	5-Acetyl-2-chlorophenylboronic acid;
Density:	1.34 g/cm³
Boiling Point:	409.7 °C at 760 mmHg
Flash Point:	201.6 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	irritant
PSA:	57.53000
LogP:	0.22240

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Specification

The IUPAC name of 5-Acetyl-2-chlorophenylboronic acid is 6-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one. With the CAS registry number 1022922-17-3, it is also named as Boronic acid,B-(5-acetyl-2-chlorophenyl)-. The product's category is boronic acid. Its molecular formula is C₈H₈BClO₃ and its molecular weight is 198.40.

The other characteristics of 5-Acetyl-2-chlorophenylboronic acid can be summarized as: (1)ACD/LogP: 1.72 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.72 ; (4)ACD/LogD (pH 7.4): 1.44 ; (5)ACD/BCF (pH 5.5): 11.83 ; (6)ACD/BCF (pH 7.4): 6.3 ; (7)ACD/KOC (pH 5.5): 203.39 ; (8)ACD/KOC (pH 7.4): 108.24 ; (9)H bond acceptors: 3 ; (10)H bond donors: 2 ; (11)Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.554 ; (13)Molar Refractivity: 47.48 cm³; (14)Molar Volume: 147.9 cm³ ; (15)Surface Tension: 49.4 dyne/cm ; (16)Density: 1.34 g/cm³ ; (17)Flash Point: 201.6 °C ; (18)Enthalpy of Vaporization: 69.79 kJ/mol ; (19)Boiling Point: 409.7 °C at 760 mmHg ; (20)Vapour Pressure: 1.9E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(cc1B(O)O)C(=O)C;
(2)InChI:InChI=1/C8H8BClO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3;
(3)InChIKey:QMHQVMHOGNFKMA-UHFFFAOYAE;
(4)Std. InChI:InChI=1S/C8H8BClO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3;
(5)Std. InChIKey:QMHQVMHOGNFKMA-UHFFFAOYSA-N.