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Name |
Boronic acid,B-[3-chloro-4-[(cyclopropylamino)carbonyl]phenyl]- |
EINECS | N/A |
CAS No. | 850589-44-5 | Density | 1.4 g/cm3 |
PSA | 69.56000 | LogP | 0.30290 |
Solubility | N/A | Melting Point |
216-220 °C |
Formula | C10H11BClNO3 | Boiling Point | N/A |
Molecular Weight | 239.466 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Boronicacid, [3-chloro-4-[(cyclopropylamino)carbonyl]phenyl]- (9CI);[3-Chloro-4-(cyclopropylcarbamoylcarbonyl)phenyl]boronic acid;N-Cyclopropyl 2-chloro-4-boronobenzamide; |
The systematic name of Boronic acid,B-[3-chloro-4-[(cyclopropylamino)carbonyl]phenyl]- is [3-chloro-4-(cyclopropylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850589-44-5, it is also named as N-Cyclopropyl 2-chloro-4-boronobenzamide. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C10H11BClNO3 and its molecular weight is 239.46.
The other characteristics of Boronic acid,B-[3-chloro-4-[(cyclopropylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.39; (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: 1.601; (10)Molar Refractivity: 58.33 cm3; (11)Molar Volume: 170.2 cm3; (12)Polarizability: 23.12×10-24cm3; (13)Surface Tension: 57.7 dyne/cm; (14)Density: 1.4 g/cm3; (15)Melting Point: 216-220 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NC2CC2)(O)O
(2)InChI: InChI=1/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
(3)InChIKey: TUPWHDSMIIRKLY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
(5)Std. InChIKey: TUPWHDSMIIRKLY-UHFFFAOYSA-N