CAS No.7560-50-1,4-Formylcinnamic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7560-50-1
Name:	4-Formylcinnamic acid methyl ester
Article Data:	108

Formula:	C₁₁H₁₀O₃
Molecular Weight:	190.199
Synonyms:	Methyl 4-formylcinnamate;
Density:	1.173
Melting Point:	86-91oC
Boiling Point:	334.1±25.0 °C(Predicted)
PSA:	43.37000
LogP:	1.68530

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Specification

The 4-Formylcinnamic acid methyl ester with CAS registry number of 7560-50-1 is also called Methyl-3-(4-formylphenyl)-2-(e) propenoate and Methyl 4-formylcinnamate. And its IUPAC name is methyl (E)-3-(4-formylphenyl)prop-2-enoate. It is white or light yellow crystalline powder, which can be solved in ethanol, ethyl acetate and other organic solvent. Besides, it belongs to categories of Aromatic Cinnamic Acids, Esters and Derivatives. 4-Formylcinnamic acid methyl ester can be used for organic medicine intermediate.

Physical properties about this chemical are: (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^-24 cm³; (17) Surface Tension: 45 dyne/cm; (18) Density: 1.173 g/cm³; (19) Flash Point: 148.8 °C; (20) Enthalpy of Vaporization: 57.7 kJ/mol ; (21) Boiling Point: 334.1 °C at 760 mmHg; (22) Vapour Pressure: 0.000131 mmHg at 25°C; (23) XLogP3: 2.1; (24) Rotatable Bond Count: 4; (25) Exact Mass: 190.062994; (26) MonoIsotopic Mass: 190.062994; (27) Topological Polar Surface Area: 43.4; (28) Heavy Atom Count: 14; (29) Formal Charge: 0; (30) Complexity: 225; (31) Defined Bond StereoCenter Count: 1; (32) Covalently-Bonded Unit Count: 1.

Preparation of 4-Formylcinnamic acid methyl ester: this chemical can be prepared by 3-(4-bromomethyl-phenyl)-acrylic acid methyl ester.

This reaction needs reagent dimethyl selenoξde, potassium hydrogen phosphate and solvent 1,2-dichloro-ethane. The reaction time is 5.0 hours. The yield is 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)/C=C/C1=CC=C(C=C1)C=O;
(2)InChI: InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3/b7-6+;
(3)InChIKey: KVXMLLMZXPRPNG-VOTSOKGWSA-N