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CAS No.: | 762262-11-3 |
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Name: | 3-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C10H11BN2O3 |
Molecular Weight: | 218.02 |
Synonyms: | Boronicacid, [3-[[(2-cyanoethyl)amino]carbonyl]phenyl]- (9CI);[3-(2-Cyanoethylcarbamoyl)phenyl]boronic acid;{3-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid; |
Density: | 1.27 g/cm3 |
Melting Point: | 226-236°C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 93.35000 |
LogP: | -0.59922 |
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The Boronic acid,B-[3-[[(2-cyanoethyl)amino]carbonyl]phenyl]-, with the CAS registry number 762262-11-3, has the systematic nane of {3-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid. It belongs to the product categories of Blocks and Boronic Acids. And the molecular formula of the chemical is C10H11BN2O3.
The characteristics of Boronic acid,B-[3-[[(2-cyanoethyl)amino]carbonyl]phenyl]- are as followings: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 62.56 Å2; (7)Index of Refraction: 1.562; (8)Molar Refractivity: 55.51 cm3; (9)Molar Volume: 171.1 cm3; (10)Polarizability: 22×10-24cm3; (11)Surface Tension: 58.3 dyne/cm; (12)Density: 1.27 g/cm3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCNC(=O)c1cc(B(O)O)ccc1
(2)InChI: InChI=1/C10H11BN2O3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,6H2,(H,13,14)
(3)InChIKey: RIXOLHWXBQWQFL-UHFFFAOYAV