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Boronic acid,B-[4-(1,1-dimethylethoxy)phenyl]-

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Name

Boronic acid,B-[4-(1,1-dimethylethoxy)phenyl]-

EINECS N/A
CAS No. 176672-49-4 Density 1.08 g/cm3
PSA 49.69000 LogP 0.54370
Solubility N/A Melting Point N/A
Formula C10H15BO3 Boiling Point 328.1 °C at 760 mmHg
Molecular Weight 194.038 Flash Point 152.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 176672-49-4 (4-T-BUTOXYPHENYLBORONIC ACID) Hazard Symbols N/A
Synonyms

Boronicacid, [4-(1,1-dimethylethoxy)phenyl]- (9CI);4-(tert-Butoxy)phenylboronic acid;

Article Data 1

Boronic acid,B-[4-(1,1-dimethylethoxy)phenyl]- Specification

The Boronic acid,B-[4-(1,1-dimethylethoxy)phenyl]-, with the CAS registry number 176672-49-4, has the systematic name of (4-tert-butoxyphenyl)boronic acid. It belongs to the product category of Boronic Acid. And the molecular formula of the chemical is C10H15BO3.

The characteristics of Boronic acid,B-[4-(1,1-dimethylethoxy)phenyl]- are as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 70.27; (6)ACD/BCF (pH 7.4): 67.17; (7)ACD/KOC (pH 5.5): 730.19; (8)ACD/KOC (pH 7.4): 698; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 53.55 cm3; (15)Molar Volume: 179.2 cm3; (16)Polarizability: 21.22×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 152.2 °C; (20)Enthalpy of Vaporization: 60.22 kJ/mol; (21)Boiling Point: 328.1 °C at 760 mmHg; (22)Vapour Pressure: 7.83E-05 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(cc1)B(O)O)C(C)(C)C
(2)InChI: InChI=1/C10H15BO3/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7,12-13H,1-3H3
(3)InChIKey: OKHCKPPOCZWHRN-UHFFFAOYAU

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