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CAS No.: | 850568-44-4 |
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Name: | [4-(2-METHOXYCARBONYLETHYL)PHENYL]BORONIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H13BO4 |
Molecular Weight: | 208.022 |
Synonyms: | [4-(2-Methoxycarbonylethyl)phenyl]boronicacid;[4-(3-Methoxy-3-oxopropyl)phenyl]boronic acid; |
Density: | 1.18 g/cm3 |
Melting Point: | 90-94 °C |
Boiling Point: | 358.6 °C at 760 mmHg |
Flash Point: | 170.7 °C |
Hazard Symbols: | Xi |
PSA: | 66.76000 |
LogP: | -0.52800 |
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The CAS register number of 4-(2-Methoxycarbonylethyl)phenylboronic acid is 850568-44-4. It also can be called as Benzenepropanoic acid,4-borono-, 1-methyl ester and the systematic name about this chemical is [4-(3-methoxy-3-oxopropyl)phenyl]boronic acid. The molecular formula about this chemical is C10H13BO4 and molecular weight is 208.02. It belongs to the following product categories which include Blocks; BoronicAcids and so on.
Physical properties about 4-(2-Methoxycarbonylethyl)phenylboronic acid are: (1)ACD/LogP: 1.63; (2)#H bond acceptors: 4; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 44.76Å2; (6)Index of Refraction: 1.522; (7)Molar Refractivity: 53.66 cm3; (8)Molar Volume: 175.9 cm3; (9)Polarizability: 21.27x10-24cm3; (10)Surface Tension: 45 dyne/cm; (11)Enthalpy of Vaporization: 63.74 kJ/mol; (12)Boiling Point: 358.6 °C at 760 mmHg; (13)Vapour Pressure: 9.11E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCc1ccc(cc1)B(O)O
(2)InChI: InChI=1/C10H13BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6,13-14H,4,7H2,1H3
(3)InChIKey: XRKIHUXCUIFHAS-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H13BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6,13-14H,4,7H2,1H3
(5)Std. InChIKey: XRKIHUXCUIFHAS-UHFFFAOYSA-N