Boronic acid,B-[4-(acetylamino)phenyl]- (101251-09-6)

The 4-Acetamidophenylboronic acid , with appearance of white to light yellow crystal powder, belongs to the categories of (1)Amines ; (2)blocks ; (3)BoronicAcids ; (4)Boronic acids ; (5)Aryl ; (6)Boronic Acids ; (7)Boronic Acids ; (8)Derivatives. The cas registry number is 101251-09-6. Its IUPAC name is (4-acetamidophenyl)boronic acid . And its systematic name is called [4-(acetylamino)phenyl]boronic acid . This chemical is a irritant. Avoid contact with skin and eyes. It should be stored at the temperature of +4°C in the refrigerator.

Physical properties of 4-Acetamidophenylboronic acid are: (1) ACD/LogP: 0.45 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.45 ; (4) ACD/LogD (pH 7.4): 0.43 ; (5) ACD/BCF (pH 5.5): 1.3 ; (6) ACD/BCF (pH 7.4): 1.24 ; (7) ACD/KOC (pH 5.5): 42.01 ; (8) ACD/KOC (pH 7.4): 39.91 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 3 ; (11) #Freely Rotating Bonds: 4 ; (12) Index of Refraction: 1.553 ; (13) Molar Refractivity: 46.31 cm³ ; (14) Molar Volume: 144.6 cm³ ; (15) Surface Tension: 49.4 dyne/cm ; (16) Density: 1.23 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(Nc1ccc(cc1)B(O)O)C;
(2) InChI:InChI=1/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11);
(3) InChIKey:VYEWTHXZHHATTA-UHFFFAOYAU