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Benzoic acid,3-borono-4-methyl-, 1-methyl ester

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Name

Benzoic acid,3-borono-4-methyl-, 1-methyl ester

EINECS N/A
CAS No. 876189-18-3 Density 1.219 g/cm3
PSA 66.76000 LogP -0.53860
Solubility N/A Melting Point N/A
Formula C9H11BO4 Boiling Point 375.353 °C at 760 mmHg
Molecular Weight 193.995 Flash Point 180.807 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 876189-18-3 (5-Methoxycarbonyl-2-methylphenylboronic acid) Hazard Symbols N/A
Synonyms

5-Methoxycarbonyl-2-methylphenylboronic acid;Methyl 3-borono-4-methylbenzoate

Article Data 2

Benzoic acid,3-borono-4-methyl-, 1-methyl ester 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

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