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3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid

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Name

3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid

EINECS N/A
CAS No. 850568-37-5 Density 1.39 g/cm3
PSA 112.58000 LogP -0.02550
Solubility N/A Melting Point 158-163 °C
Formula C9H10BNO6 Boiling Point 449.7 °C at 760 mmHg
Molecular Weight 238.992 Flash Point 225.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 850568-37-5 ((3-ETHOXYCARBONYL-5-NITROPHENYL)BORONIC ACID) Hazard Symbols N/A
Synonyms

Benzoic acid, 3-borono-5-nitro-, ethyl ester;[3-(Ethoxycarbonyl)-5-nitrophenyl]boronic acid;

 

3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid Specification

The systematic name of 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid is [3-(ethoxycarbonyl)-5-nitrophenyl]boronic acid. With the CAS registry number 850568-37-5, it is also named as Benzoic acid, 3-borono-5-nitro-, ethyl ester. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C9H10BNO6 and its molecular weight is 238.99.

The other characteristics of 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 9.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 170.2; (8)ACD/KOC (pH 7.4): 11.72; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 90.58 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 55.06 cm3; (15)Molar Volume: 171.2 cm3; (16)Polarizability: 21.82×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 225.8 °C; (20)Melting Point: 158-163 °C; (21)Enthalpy of Vaporization: 74.66 kJ/mol; (22)Boiling Point: 449.7 °C at 760 mmHg; (23)Vapour Pressure: 7.13E-09 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1cc(cc(B(O)O)c1)C(=O)OCC
(2)InChI: InChI=1/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
(3)InChIKey: JTIBFRZYCUDXOK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
(5)Std. InChIKey: JTIBFRZYCUDXOK-UHFFFAOYSA-N

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