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332154-57-1

Basic Information
CAS No.: 332154-57-1
Name: (4-CHLOROCARBONYLPHENYL)BORONIC ANHYDRIDE
Article Data: 11
Molecular Structure:
Molecular Structure of 332154-57-1 ((4-CHLOROCARBONYLPHENYL)BORONIC ANHYDRIDE)
Formula: C7H6BClO3
Molecular Weight: 184.387
Synonyms: Boronic acid, [4-(chlorocarbonyl)phenyl]-(9CI);4-Chlorocarbonylphenylboronic acid;[4-(chlorocarbonyl)phenyl]boronic acid;4-Boronobenzoyl chloride;4-Chlorocarbonylphenylboronic anhydride;
Density: 1.397 g/cm3
Melting Point: >300℃
Boiling Point: 350.943 °C at 760 mmHg
Flash Point: 166.045 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 34.14000
LogP: 0.47290
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Specification

The Boronic acid, B-[4-(chlorocarbonyl)phenyl]-, with the CAS registry number 332154-57-1, has the systematic name of [4-(chlorocarbonyl)phenyl]boronic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H6BClO3.

The characteristics of Boronic acid, B-[4-(chlorocarbonyl)phenyl]- are as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 9.12; (6)ACD/BCF (pH 7.4): 3.04; (7)ACD/KOC (pH 5.5): 168.09; (8)ACD/KOC (pH 7.4): 56.02; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 42.86 cm3; (15)Molar Volume: 131.9 cm3; (16)Polarizability: 16.99×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 166 °C; (20)Enthalpy of Vaporization: 62.85 kJ/mol; (21)Boiling Point: 350.9 °C at 760 mmHg; (22)Vapour Pressure: 1.58E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1ccc(cc1)C(Cl)=O
(2)InChI: InChI=1/C7H6BClO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H
(3)InChIKey: ARKQVAQLGLIPAU-UHFFFAOYAO