Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- supplier

Name
4-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID
EINECS
CAS No. 850568-16-0
Density 1.27 g/cm³
Solubility
Melting Point 166-170 °C
Formula C₁₀H₁₁BN₂O₃
Boiling Point
Molecular Weight 218.02
Flash Point
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- (9CI);(4-[[(2-Cyanoethyl)amino]carbonyl]phenyl)boronic acid;
PSA 93.35000
LogP -0.59922

Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- Specification

The systematic name of Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- is {4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid. With the CAS registry number 850568-16-0, it is also named as 4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C₁₀H₁₁BN₂O₃and its molecular weight is 218.02.

The other characteristics of Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.33; (8)ACD/KOC (pH 7.4): 17.37; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 62.56 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 55.51 cm³; (15)Molar Volume: 171.1 cm³; (16)Polarizability: 22×10^-24cm³; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.27 g/cm³; (19)Melting Point: 166-170 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#CCCNC(=O)c1ccc(B(O)O)cc1
(2)InChI: InChI=1/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
(3)InChIKey: QIZJQVHZGULPAE-UHFFFAOYAI

Product Name

4-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID

Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]- Specification

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