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Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]-

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Name

Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]-

EINECS N/A
CAS No. 850568-33-1 Density 1.1 g/cm3
PSA 60.77000 LogP 0.62540
Solubility N/A Melting Point 228-234 °C
Formula C13H20BNO3 Boiling Point 429.9 °C at 760 mmHg
Molecular Weight 249.118 Flash Point 213.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 850568-33-1 (4-(DIISOPROPYLCARBAMOYL)PHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-[[bis(1-methylethyl)amino]carbonyl]phenyl]- (9CI);4-(Diisopropylcarbamoyl)phenylboronic acid;4-(N,N-Diisopropylaminocarbonyl)phenylboronic acid;

 

Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]- Specification

The Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]-, with the CAS registry number 850568-33-1, is also known as 4-(N,N-Diisopropylaminocarbonyl)phenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C13H20BNO3 and molecular weight is 249.11. What's more, its systematic name is [4-(diisopropylcarbamoyl)phenyl]boronic acid. 

Physical properties of Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.48; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.527; (10)Molar Refractivity: 69.64 cm3; (11)Molar Volume: 226.4 cm3; (12)Polarizability: 27.61×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.1 g/cm3; (15)Flash Point: 213.8 °C; (16)Enthalpy of Vaporization: 72.24 kJ/mol; (17)Boiling Point: 429.9 °C at 760 mmHg; (18)Vapour Pressure: 3.73E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)N(C(C)C)C(C)C)(O)O
(2)InChI: InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-5-7-12(8-6-11)14(17)18/h5-10,17-18H,1-4H3
(3)InChIKey: OUULWFOPBSMMAD-UHFFFAOYSA-N

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