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850589-39-8

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Basic Information
CAS No.: 850589-39-8
Name: 3-CHLORO-4-(N-METHYLCARBAMOYL)BENZENEBORONIC ACID
Molecular Structure:
Molecular Structure of 850589-39-8 (3-CHLORO-4-(N-METHYLCARBAMOYL)BENZENEBORONIC ACID)
Formula: C8H9BClNO3
Molecular Weight: 213.428
Synonyms: Boronicacid, [3-chloro-4-[(methylamino)carbonyl]phenyl]- (9CI);(3-Chloro-4-(N-methylcarbamoyl)phenyl)boronic acid;[3-Chloro-4-(methylcarbamoyl)phenyl]boronic acid;N-Methyl 2-chloro-4-boronobenzamide;
Density: 1.37 g/cm3
Melting Point: 164-170 °C
Solubility: Slightly soluble in water.
Hazard Symbols: IrritantXi
PSA: 69.56000
LogP: -0.22970
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Specification

The systematic name of Boronic acid,B-[3-chloro-4-[(methylamino)carbonyl]phenyl]- is [3-chloro-4-(methylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850589-39-8, it is also named as N-Methyl 2-chloro-4-boronobenzamide. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C8H9BClNO3 and its molecular weight is 213.43.

The other characteristics of Boronic acid,B-[3-chloro-4-[(methylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.03; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.57; (10)Molar Refractivity: 51.13 cm3; (11)Molar Volume: 155.7 cm3; (12)Polarizability: 20.27×10-24cm3; (13)Surface Tension: 53.2 dyne/cm; (14)Density: 1.37 g/cm3; (15)Melting Point: 164-170 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NC)(O)O
(2)InChI: InChI=1/C8H9BClNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
(3)InChIKey: UDPDTEGKPHZNES-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H9BClNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
(5)Std. InChIKey: UDPDTEGKPHZNES-UHFFFAOYSA-N