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| CAS No.: | 148839-33-2 |
|---|---|
| Name: | 5-CHLORO-2-METHYLPHENYLBORONIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H8BClO2 |
| Molecular Weight: | 170.403 |
| Synonyms: | Boronicacid, (5-chloro-2-methylphenyl)- (9CI);(5-Chloro-2-methylphenyl)boronic acid;5-Chloro-2-methylbenzeneboronic acid; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 162-166 °C |
| Boiling Point: | 328 °C at 760 mmHg |
| Flash Point: | 152.2 °C |
| Appearance: | Off-white crystals |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39 |
| PSA: | 40.46000 |
| LogP: | 0.32820 |
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Specification
The Boronic acid,B-(5-chloro-2-methylphenyl)-, with the CAS registry number 148839-33-2, is also known as 5-Chloro-2-methylbenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Substituted Boronic Acids; Aryl; Boronic acid; Organoborons. This chemical's molecular formula is C7H8BClO2 and molecular weight is 170.40. What's more, its systematic name is (5-chloro-2-methylphenyl)boronic acid.
Physical properties of Boronic acid,B-(5-chloro-2-methylphenyl)- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 59.78; (6)ACD/BCF (pH 7.4): 37.91; (7)ACD/KOC (pH 5.5): 649.17; (8)ACD/KOC (pH 7.4): 411.71; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 42.73 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 16.94×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 152.2 °C; (20)Enthalpy of Vaporization: 60.21 kJ/mol; (21)Boiling Point: 328 °C at 760 mmHg; (22)Vapour Pressure: 7.87E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(c(B(O)O)c1)C
(2)Std. InChI: InChI=1S/C7H8BClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
(3)Std. InChIKey: QWTHTSAWMJFMOV-UHFFFAOYSA-N