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| CAS No.: | 913835-92-4 |
|---|---|
| Name: | 2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 98 |
| Molecular Structure: | |
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| Formula: | C8H8BClO4 |
| Molecular Weight: | 214.413 |
| Synonyms: | 2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID;2-CHLORO-5-(METHOXYCARBONYL)PHENYLBORONIC ACID;METHYL 3-BORONO-4-CHLOROBENZOATE;2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 98;2-Chloro-5-(methoxycarbonyl)benzeneboronic acid 98% |
| Density: | 1.39 g/cm3 |
| Melting Point: | 230-232°C |
| Boiling Point: | 386.8 °C at 760 mmHg |
| Flash Point: | 187.7 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 66.76000 |
| LogP: | -0.19360 |
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Specification
The Benzoicacid, 3-borono-4-chloro-, 1-methyl ester (9CI), with CAS registry number 913835-92-4, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Aryl; (4)Organoborons. It has the systematic name of (2-chloro-5-methoxycarbonyl-phenyl)boronic acid. And the chemical formula of this chemical is C8H8BClO4.
Physical properties of Benzoicacid, 3-borono-4-chloro-, 1-methyl ester (9CI): (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 1.85; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 66.76 Å2; (9)Index of Refraction: 1.551; (10)Molar Refractivity: 49.22 cm3; (11)Molar Volume: 154.2 cm3; (12)Polarizability: 19.51×10-24cm3; (13)Surface Tension: 51.2 dyne/cm; (14)Enthalpy of Vaporization: 67.06 kJ/mol; (15)Vapour Pressure: 1.12E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1Cl)C(=O)OC)(O)O
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
(3)InChIKey: LZMDHZSRUQKDFI-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
(5)Std. InChIKey: LZMDHZSRUQKDFI-UHFFFAOYSA-N