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4-(N,N-Diethylaminocarbonyl)phenylboronic acid

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Name

4-(N,N-Diethylaminocarbonyl)phenylboronic acid

EINECS N/A
CAS No. 389621-80-1 Density 1.14 g/cm3
PSA 60.77000 LogP -0.15160
Solubility N/A Melting Point 138-142°C
Formula C11H16BNO3 Boiling Point 423.3 °C at 760 mmHg
Molecular Weight 221.064 Flash Point 209.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 389621-80-1 (4-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-[(diethylamino)carbonyl]phenyl]- (9CI);(4-(N,N-Diethylaminocarbonyl)phenyl)boronic acid;[4-(Diethylcarbamoyl)phenyl]boronic acid;[4-[(Diethylamino)carbonyl]phenyl]boronic acid;

Article Data 2

4-(N,N-Diethylaminocarbonyl)phenylboronic acid Specification

The 4-(N,N-Diethylaminocarbonyl)phenylboronic acid with the CAS number 389621-80-1 is also called Boronic acid,B-[4-[(diethylamino)carbonyl]phenyl]-. Both the systematic name and IUPAC name are [4-(diethylcarbamoyl)phenyl]boronic acid. Its molecular formula is C11H16BNO3. This chemical belongs to the following product categories: (1)Boronicacid; (2)Blocks; (3)BoronicAcids; (4)Boronic acids; (5)Heterocyclic Compounds.

The properties of the 4-(N,N-Diethylaminocarbonyl)phenylboronic acid are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.68; (6)ACD/BCF (pH 7.4): 2.2; (7)ACD/KOC (pH 5.5): 70.51; (8)ACD/KOC (pH 7.4): 57.77; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 60.43 cm3; (15)Molar Volume: 192.5 cm3; (16)Polarizability: 23.95×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Enthalpy of Vaporization: 71.43 kJ/mol; (19)Vapour Pressure: 6.41×10-8 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact 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)N(CC)CC
(2)InChI: InChI=1/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
(3)InChIKey: ZCGVBHIMRVYWOH-UHFFFAOYAM

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