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| CAS No.: | 876189-18-3 |
|---|---|
| Name: | 5-Methoxycarbonyl-2-methylphenylboronic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H11BO4 |
| Molecular Weight: | 193.995 |
| Synonyms: | 5-Methoxycarbonyl-2-methylphenylboronic acid;Methyl 3-borono-4-methylbenzoate |
| Density: | 1.219 g/cm3 |
| Boiling Point: | 375.353 °C at 760 mmHg |
| Flash Point: | 180.807 °C |
| PSA: | 66.76000 |
| LogP: | -0.53860 |
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- Total:23 Page 1 of 1 1
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Specification
This chemical is called Benzoic acid, 3-borono-4-methyl-, methyl ester, and its IUPAC name is (5-methoxycarbonyl-2-methylphenyl)boronic acid. With the molecular formula of C9H11BO4, its molecular weight is 193.99. The CAS registry number of this chemical is 876189-18-3.
Other characteristics of the Benzoic acid, 3-borono-4-methyl-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 11.511; (6)ACD/BCF (pH 7.4): 8.341; (7)ACD/KOC (pH 5.5): 199.788; (8)ACD/KOC (pH 7.4): 144.765; (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: 1.528; (14)Molar Refractivity: 49.024 cm3; (15)Molar Volume: 159.108 cm3; (16)Polarizability: 19.435×10-24cm3; (17)Surface Tension: 45.77 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 180.807 °C; (20)Enthalpy of Vaporization: 65.707 kJ/mol; (21)Boiling Point: 375.353 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: B(c1cc(ccc1C)C(=O)OC)(O)O
2.InChI: InChI=1/C9H11BO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5,12-13H,1-2H3
3.InChIKey: PGNCKSWGMBDXGE-UHFFFAOYAQ