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| CAS No.: | 342002-80-6 |
|---|---|
| Name: | 3-(ISOPROPOXYCARBONYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C10H13BO4 |
| Molecular Weight: | 208.022 |
| Synonyms: | {3-[(1-Methylethoxy)carbonyl]phenyl}boronic acid; |
| Density: | 1.17 g/cm3 |
| Melting Point: | 153-154 °C |
| Boiling Point: | 370.7 °C at 760 mmHg |
| Flash Point: | 178 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-10 |
| Safety: | 37/39-26-16 |
| PSA: | 66.76000 |
| LogP: | -0.06840 |
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Specification
The Benzoicacid, 3-borono-, 1-(1-methylethyl) ester, with the CAS registry number of 342002-80-6, is also known as 3-(Isopropoxycarbonyl)phenylboronic acid and Isopropyl 3-boronobenzoate. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C10H13BO4 and molecular weight is 208.02. What's more, its systematic name is called {3-[(1-Methylethoxy)carbonyl]phenyl}boronic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place with the temperature below 4 °C. Meanwhile, it should avoid contact with light, acid, non-compatible material.
Physical properties about Benzoicacid, 3-borono-, 1-(1-methylethyl) ester are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 42.32; (6)ACD/BCF (pH 7.4): 30.55; (7)ACD/KOC (pH 5.5): 507.35; (8)ACD/KOC (pH 7.4): 366.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 53.63 cm3; (15)Molar Volume: 176.5 cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.17 g/cm3; (18)Flash Point: 178 °C; (19)Enthalpy of Vaporization: 65.16 kJ/mol; (20)Boiling Point: 370.7 °C at 760 mmHg; (21)Vapour Pressure: 3.77E-06 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition. What's more, it must be stored in airtight containers and placed in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)c1cc(B(O)O)ccc1
(2) InChI: InChI=1/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
(3) InChIKey: HXVODQWMURGQMP-UHFFFAOYAX