CAS No.58045-41-3,4-FORMYLCINNAMIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58045-41-3
Name:	4-FORMYLCINNAMIC ACID METHYL ESTER
Article Data:	108

Formula:	C₁₁H₁₀O₃
Molecular Weight:	190.199
Synonyms:	2-Propenoicacid, 3-(4-formylphenyl)-, methyl ester, (E)-;Methyl(E)-3-(4-formylphenyl)acrylate;Methyl (E)-p-formylcinnamate;
Density:	1.173g/cm³
Melting Point:	79-82 ºC
Boiling Point:	334.1 °C at 760 mmHg
Flash Point:	148.8 °C
PSA:	43.37000
LogP:	1.68530

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Specification

The Methyl (E)-3-(4-formylphenyl)acrylate, with CAS registry number 58045-41-3, has the systematic name of methyl (2E)-3-(4-formylphenyl)prop-2-enoate. Besides this, it is also called 2-propenoic acid, 3-(4-formylphenyl)-, methyl ester, (2E)-. And the chemical formula of this chemical is C₁₁H₁₀O_3.

Physical properties of Methyl (E)-3-(4-formylphenyl)acrylate: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.65; (6)ACD/BCF (pH 7.4): 9.65; (7)ACD/KOC (pH 5.5): 176.39; (8)ACD/KOC (pH 7.4): 176.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 55.3 cm³; (15)Molar Volume: 162 cm³; (16)Polarizability: 21.92×10^-24cm³; (17)Surface Tension: 45 dyne/cm; (18)Enthalpy of Vaporization: 57.7 kJ/mol; (19)Vapour Pressure: 0.000131 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc(/C=C/C(=O)OC)cc1
(2)InChI: InChI=1/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3/b7-6+
(3)InChIKey: KVXMLLMZXPRPNG-VOTSOKGWBY
(4)Std. InChI: InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3/b7-6+
(5)Std. InChIKey: KVXMLLMZXPRPNG-VOTSOKGWSA-N