2-Propenoic acid,3-(4-boronophenyl)-, 1-ethyl ester, (2E)- supplier

Name
ETHYL 4-BORONOCINNAMATE
EINECS
CAS No. 850568-49-9
Article Data2
CAS DataBase
Density 1.18 g/cm³
Solubility
Melting Point 130-134 °C
Formula C₁₁H₁₃BO₄
Boiling Point 402.8 °C at 760 mmHg
Molecular Weight 220.033
Flash Point 197.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Ethyl (E)-3-(4-boronophenyl)-2-propenoate;4-(E-3-Ethoxy-3-oxo-1-propen-1-yl)phenylboronic acid;Ethyl 4-boronocinnamate;
PSA 66.76000
LogP -0.05730

2-Propenoic acid,3-(4-boronophenyl)-, 1-ethyl ester, (2E)- Specification

The 2-Propenoic acid,3-(4-boronophenyl)-, 1-ethyl ester, (2E)-, with the CAS registry number 850568-49-9, is also known as Ethyl (E)-3-(4-boronophenyl)-2-propenoate. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C₁₁H₁₃BO₄ and molecular weight is 220.03. What's more, its systematic name is {4-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid.

Physical properties of 2-Propenoic acid,3-(4-boronophenyl)-, 1-ethyl ester, (2E)- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 22.32; (6)ACD/BCF (pH 7.4): 17.95; (7)ACD/KOC (pH 5.5): 321.07; (8)ACD/KOC (pH 7.4): 258.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 58.2 cm³; (15)Molar Volume: 185.6 cm³; (16)Polarizability: 23.07×10^-24cm³; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 197.4 °C; (20)Enthalpy of Vaporization: 68.97 kJ/mol; (21)Boiling Point: 402.8 °C at 760 mmHg; (22)Vapour Pressure: 3.27E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)\C=C\c1ccc(B(O)O)cc1
(2)InChI: InChI=1S/C11H13BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3/b8-5+
(3)InChIKey: OVNZUEJWYIMMSW-VMPITWQZSA-N

Product Name

ETHYL 4-BORONOCINNAMATE

2-Propenoic acid,3-(4-boronophenyl)-, 1-ethyl ester, (2E)- Specification

Related Products

Hot Products