4-METHOXYCINNAMIC ACID

4-METHOXYCINNAMIC ACID

Catalog No: 01-1015
CAS: 830-09-1 
Formula: C10H10O3
MW: 178.19 
MP: 171-175°C
MFCD: MFCD00004398
Purity:

More Information
Appearance: White to nearly white powder 
Solubility: 
Storage conditions: Store in a cool, dry place

The p-Methoxycinnamic acid, with the CAS registry number 830-09-1 and EINECS registry number 213-405-4, has the systematic name of 3-(4-methoxyphenyl)prop-2-enoic acid. And the molecular formula of this chemical is C10H10O3. It is a kind of white fine crystalline powder, and belongs to the classification code of Drug/Therapeutic Agent. What's more, it is often used in the cosmetics, and it is also used as medicine intermediate to produce esmolol.

The physical properties of p-Methoxycinnamic acid are as following: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.45; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 50.38 cm3; (15)Molar Volume: 149 cm3; (16)Polarizability: 19.97×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.195 g/cm3; (19)Flash Point: 138.6 °C; (20)Enthalpy of Vaporization: 61.88 kJ/mol; (21)Boiling Point: 342.6 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-05 mmHg at 25°C.

Preparation of p-Methoxycinnamic acid: This chemical can be prepared by acetic acid anhydride and 4-methoxy-benzaldehyde. The reaction will need reagent sodium tetramethoxyborate and LiCl, and the solvent 1-methyl-pyrrolidin-2-one. The reaction time is 12 hours with heating, and the yield is about 59%. 

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C=Cc1ccc(OC)cc1
(2)InChI: InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)
(3)InChIKey: AFDXODALSZRGIH-UHFFFAOYAN