Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Ethoxycarbonylphenylboronic acid |
EINECS | N/A |
CAS No. | 4334-88-7 | Density | 1.21 g/cm3 |
PSA | 66.76000 | LogP | -0.45690 |
Solubility | N/A | Melting Point |
184-189 °C |
Formula | C9H11BO4 | Boiling Point | 355.5 °C at 760 mmHg |
Molecular Weight | 193.995 | Flash Point | 168.8 °C |
Transport Information | N/A | Appearance | white to off-white powder |
Safety | 37/39-26-45-36/37-28 | Risk Codes | 36/37/38-26-22 |
Molecular Structure | Hazard Symbols | Xi, T | |
Synonyms |
Benzoicacid, p-borono-, 1-ethyl ester (7CI,8CI);Benzoic acid, p-borono-, ethyl ester(6CI);4-Carboethoxybenzeneboronic acid;Ethyl 4-boronobenzoate;[4-[(Ethyloxy)carbonyl]phenyl]boronic acid; |
Article Data | 19 |
The IUPAC name of this chemical is (4-ethoxycarbonylphenyl)boronic acid. With the CAS registry number 4334-88-7, it is also named as Benzoic acid, 4-borono-, ethyl ester. The product's categories are Blocks; Boronic Acids; Carboxes; Substituted Boronic Acids; Aryl; Organoborons; Aromatics Compounds; Aromatics; Boron Derivatives. It is white to off-white powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from light and stored in the well-ventilated and dry place
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 23.01; (6)ACD/BCF (pH 7.4): 15.36; (7)ACD/KOC (pH 5.5): 327.87; (8)ACD/KOC (pH 7.4): 218.87; (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: 1.526; (14)Molar Refractivity: 49.03 cm3; (15)Molar Volume: 159.5 cm3; (16)Polarizability: 19.43×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 168.8 °C; (20)Enthalpy of Vaporization: 63.39 kJ/mol; (21)Boiling Point: 355.5 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-05 mmHg at 25°C.
Uses of 4-Ethoxycarbonylphenylboronic acid: It can react with 6-(3-bromo-phenyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydro-naphthalene to get 3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-biphenyl-4-carboxylic acid ethyl ester. This reaction which is a kind of condensation needs reagent Pd[P(C6H5)3]4 and solvents 1,2-dimethoxy-ethane and ethanol. The yield is 79%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. Besides, if you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)c1ccc(B(O)O)cc1
2. InChI:InChI=1/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
3. InChIKey:ZLNFACCFYUFTLD-UHFFFAOYAC