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| CAS No.: | 603122-82-3 |
|---|---|
| Name: | (3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H8BClO4 |
| Molecular Weight: | 214.413 |
| Synonyms: | (4-(Methoxycarbonyl)-3-chlorophenyl)boronicacid;[3-Chloro-4-(methoxycarbonyl)phenyl]boronic acid; |
| EINECS: | 600-419-4 |
| Density: | 1.39g/cm3 |
| Melting Point: | 174-178°C |
| Boiling Point: | 384.364 °C at 760 mmHg |
| Flash Point: | 186.257 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 66.76000 |
| LogP: | -0.19360 |
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Specification
The Benzoicacid, 4-borono-2-chloro-, 1-methyl ester, with CAS registry number 603122-82-3, belongs to the following product categories: (1)Blocks; (2)BoronicAcids; (3)Carboxes. It has the systematic name of [3-chloro-4-(methoxycarbonyl)phenyl]boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C8H8BClO4.
Physical properties of Benzoicacid, 4-borono-2-chloro-, 1-methyl ester: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 227; (8)ACD/KOC (pH 7.4): 38; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 49.228 cm3; (15)Molar Volume: 154.242 cm3; (16)Polarizability: 19.516×10-24cm3; (17)Surface Tension: 51.256 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 186.257 °C; (20)Enthalpy of Vaporization: 66.771 kJ/mol; (21)Boiling Point: 384.364 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1Cl)B(O)O
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
(3)InChIKey: DJOMWLVGTUQULT-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
(5)Std. InChIKey: DJOMWLVGTUQULT-UHFFFAOYSA-N