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Name |
Boronic acid,B-[3-chloro-4-[[(phenylmethyl)amino]carbonyl]phenyl]- |
EINECS | N/A |
CAS No. | 850589-42-3 | Density | 1.34 g/cm3 |
PSA | 69.56000 | LogP | 1.34070 |
Solubility | N/A | Melting Point |
126-128 ºC |
Formula | C14H13BClNO3 | Boiling Point | N/A |
Molecular Weight | 289.52 | 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-[[(phenylmethyl)amino]carbonyl]phenyl]- (9CI);3-Chloro-4-(N-benzylcarbamoyl)phenylboronic acid;[4-(Benzylcarbamoyl)-3-chloro-phenyl]boronic acid; |
The Boronic acid,B-[3-chloro-4-[[(phenylmethyl)amino]carbonyl]phenyl]-, with the CAS registry number 850589-42-3, is also known as 3-Chloro-4-(N-benzylcarbamoyl)phenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C14H13BClNO3 and molecular weight is 289.52. What's more, its systematic name is [4-(benzylcarbamoyl)-3-chloro-phenyl]boronic acid.
Physical properties of Boronic acid,B-[3-chloro-4-[[(phenylmethyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.03; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.621; (10)Molar Refractivity: 75.85 cm3; (11)Molar Volume: 215.4 cm3; (12)Polarizability: 30.07×10-24cm3; (13)Surface Tension: 57.9 dyne/cm; (14)Density: 1.34 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NCc2ccccc2)(O)O
(2)InChI: InChI=1S/C14H13BClNO3/c16-13-8-11(15(19)20)6-7-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
(3)InChIKey: KPMFJSKLOSUPQR-UHFFFAOYSA-N