CAS No.389621-80-1,4-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	389621-80-1
Name:	4-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID
Article Data:	2

Formula:	C₁₁H₁₆BNO₃
Molecular Weight:	221.064
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;
Density:	1.14 g/cm³
Melting Point:	138-142°C
Boiling Point:	423.3 °C at 760 mmHg
Flash Point:	209.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	60.77000
LogP:	-0.15160

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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