Boronic acid,B-[3-chloro-4-[(ethylamino)carbonyl]phenyl]- supplier

Name
3-CHLORO-4-(N-ETHYLCARBAMOYL)BENZENEBORONIC ACID
EINECS
CAS No. 850589-40-1
Density 1.32 g/cm³
Solubility
Melting Point 142-146℃
Formula C₉H₁₁BClNO₃
Boiling Point
Molecular Weight 227.45
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [3-chloro-4-[(ethylamino)carbonyl]phenyl]- (9CI);[3-Chloro-4-(ethylcarbamoylcarbonyl)phenyl]boronic acid;3-Chloro-4-(N-ethylcarbamoyl)benzeneboronic acid;N-Ethyl 2-chloro-4-boronobenzamide;
PSA 69.56000
LogP 0.16040

Boronic acid,B-[3-chloro-4-[(ethylamino)carbonyl]phenyl]- Specification

The systematic name of Boronic acid,B-[3-chloro-4-[(ethylamino)carbonyl]phenyl]- is [3-chloro-4-(ethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850589-40-1, it is also named as N-Ethyl 2-chloro-4-boronobenzamide. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C₉H₁₁BClNO₃ and its molecular weight is 227.45.

The other characteristics of Boronic acid,B-[3-chloro-4-[(ethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.59; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 69.56 Å²; (9)Index of Refraction: 1.561; (10)Molar Refractivity: 55.76 cm³; (11)Molar Volume: 172 cm³; (12)Polarizability: 22.1×10^-24cm³; (13)Surface Tension: 51.3 dyne/cm; (14)Density: 1.32 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NCC)(O)O
(2)InChI: InChI=1/C9H11BClNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
(3)InChIKey: HJDYETAQUCUPFP-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H11BClNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
(5)Std. InChIKey: HJDYETAQUCUPFP-UHFFFAOYSA-N

Product Name

3-CHLORO-4-(N-ETHYLCARBAMOYL)BENZENEBORONIC ACID

Boronic acid,B-[3-chloro-4-[(ethylamino)carbonyl]phenyl]- Specification

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