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| CAS No.: | 480438-57-1 |
|---|---|
| Name: | 3-Chloro-4-propoxyphenylboronic acid |
| Molecular Structure: | |
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| Formula: | C9H12BClO3 |
| Molecular Weight: | 214.456 |
| Synonyms: | Boronic acid, (3-chloro-4-propoxyphenyl)- (9CI);3-Chloro-4-propoxybenzeneboronic acid;3-Chloro-4-propoxyphenylboronic acid |
| Density: | 1.23 g/cm3 |
| Melting Point: | 143-148 °C(lit.) |
| Boiling Point: | 364.7 °C at 760 mmHg |
| Flash Point: | 174.4 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 49.69000 |
| LogP: | 0.80860 |
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Specification
The 3-Chloro-4-propoxyphenylboronic acid is an organic compound with the formula C9H12BClO3. The IUPAC name of this chemical is (3-chloro-4-propoxyphenyl)boronic acid. With the CAS registry number 480438-57-1, it is also named as boronic acid, B-(3-chloro-4-propoxyphenyl)-. The product's categories are Boronicacid ;Blocks; Boronic Acids; Aryl; Boronic Acids; Boronic Acids and Derivatives.
Physical properties about 3-Chloro-4-propoxyphenylboronic acid are: (1)ACD/LogP: 3.11; (2)ACD/LogD (pH 5.5): 3.11; (3)ACD/LogD (pH 7.4): 2.93; (4)ACD/BCF (pH 5.5): 135.72; (5)ACD/BCF (pH 7.4): 90.44; (6)ACD/KOC (pH 5.5): 1167.8; (7)ACD/KOC (pH 7.4): 778.18; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 27.69 Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 53.74 cm3; (14)Molar Volume: 173.5 cm3; (15)Polarizability: 21.3×10-24cm3; (16)Surface Tension: 44.2 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 174.4 °C; (19)Enthalpy of Vaporization: 64.46 kJ/mol; (20)Boiling Point: 364.7 °C at 760 mmHg; (21)Vapour Pressure: 5.85E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1OCCC)B(O)O
(2)InChI: InChI=1/C9H12BClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6,12-13H,2,5H2,1H3
(3)InChIKey: IDDBWHWERWCIGU-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H12BClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6,12-13H,2,5H2,1H3
(5)Std. InChIKey: IDDBWHWERWCIGU-UHFFFAOYSA-N