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CAS No.: | 268218-94-6 |
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Name: | 4-BENZOYLBENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C13H11BO3 |
Molecular Weight: | 226.04 |
Synonyms: | Boronicacid, (4-benzoylphenyl)- (9CI);4-Benzoylphenylboronic acid;[4-(Phenylcarbonyl)phenyl]boronic acid;[4-(phenylcarbonyl)phenyl]boronic acid;(4-Benzoylphenyl)boronic acid;boronic acid, B-(4-benzoylphenyl)-; |
Density: | 1.25 g/cm3 |
Melting Point: | 204-212 °C(lit.) |
Boiling Point: | 427.9 °C at 760 mmHg |
Flash Point: | 212.6 °C |
Hazard Symbols: | C |
PSA: | 57.53000 |
LogP: | 0.59740 |
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The Boronic acid,B-(4-benzoylphenyl)-, with the CAS registry number 268218-94-6, has the systamtic name of [4-(phenylcarbonyl)phenyl]boronic acid. It belongs to the following product categories: Aryl; Boronic Acids and Derivatives; Blocks. It is a kind of corrosive chemcial, and the molecular formula of the chemical is C13H11BO3.
The characteristics of Boronic acid,B-(4-benzoylphenyl)- are as followings: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 50.73; (6)ACD/BCF (pH 7.4): 31.2; (7)ACD/KOC (pH 5.5): 577.11; (8)ACD/KOC (pH 7.4): 354.95; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 62.74 cm3; (15)Molar Volume: 180.5 cm3; (16)Polarizability: 24.87×10-24cm3; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 212.6 °C; (20)Enthalpy of Vaporization: 72 kJ/mol; (21)Boiling Point: 427.9 °C at 760 mmHg; (22)Vapour Pressure: 4.38E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(B(O)O)cc1)c2ccccc2
(2)InChI: InChI=1/C13H11BO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9,16-17H
(3)InChIKey: CWMIVCCXDVRXST-UHFFFAOYAE