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| CAS No.: | 252663-48-2 |
|---|---|
| Name: | 4-(BUTYLAMINOCARBONYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C11H16BNO3 |
| Molecular Weight: | 221.064 |
| Synonyms: | [4-[(Butylamino)carbonyl]phenyl]boronic acid;Boronicacid, [4-[(butylamino)carbonyl]phenyl]- (9CI); |
| Density: | 1.14 g/cm3 |
| Melting Point: | 206-210°C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 69.56000 |
| LogP: | 0.28720 |
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Specification
The Boronic acid,B-[4-[(butylamino)carbonyl]phenyl]-, with the CAS registry number 252663-48-2, is also known as 4-(Butylaminocarbonyl)benzeneboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Aryl; Organoborons. This chemical's molecular formula is C11H16BNO3 and molecular weight is 221.06. What's more, its systematic name is [4-(Butylcarbamoyl)phenyl]boronic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 14.32; (6)ACD/BCF (pH 7.4): 11.96; (7)ACD/KOC (pH 5.5): 233.74; (8)ACD/KOC (pH 7.4): 195.16; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 60.2 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 23.86×10-24cm3; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.14 g/cm3.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(B(O)O)cc1)NCCCC
(2) InChI: InChI=1/C11H16BNO3/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)12(15)16/h4-7,15-16H,2-3,8H2,1H3,(H,13,14)
(3) InChIKey: YPXNMPMFCXGXPU-UHFFFAOYAF