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Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]-

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Name

Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]-

EINECS N/A
CAS No. 850568-12-6 Density 1.19 g/cm3
PSA 69.56000 LogP -0.49300
Solubility N/A Melting Point 143-146 °C
Formula C9H12BNO3 Boiling Point N/A
Molecular Weight 193.01 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 22-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 850568-12-6 (4-(N-ETHYLAMINOCARBONYL)PHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-[(ethylamino)carbonyl]phenyl]- (9CI);[4-[(Ethylamino)carbonyl]phenyl]boronic acid;4-(N-Ethylaminocarbonyl)benzeneboronic acid;

 

Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]- Specification

The IUPAC name of Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]- is [4-(ethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850568-12-6, it is also named as 4-(N-Ethylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids; Boronic Acid. It should be stored in cold place. In addition, its molecular formula is C9H12BNO3 and its molecular weight is 193.01.

The other characteristics of Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Rotatable Bond Count: 3; (7)Tautomer Count: 2; (8)Exact Mass: 193.091024; (9)MonoIsotopic Mass: 193.091024; (10)Topological Polar Surface Area: 69.6; (11)Heavy Atom Count: 14; (12)Complexity: 191; (13)Polar Surface Area: 38.77 Å2; (14)Index of Refraction: 1.545; (15)Molar Refractivity: 50.94 cm3; (16)Molar Volume: 161 cm3; (17)Polarizability: 20.19×10-24cm3; (18)Surface Tension: 47.8 dyne/cm; (19)Density: 1.19 g/cm3; (20)Melting Point: 143-146 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, please do not breathe dust. 

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(B(O)O)cc1)NCC
(2)InChI: InChI=1/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
(3)InChIKey: DONAYSCOAAAZKS-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: DONAYSCOAAAZKS-UHFFFAOYSA-N

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