4-CARBOXYCINNAMIC ACID

The Benzoic acid,4-(2-carboxyethenyl)-, with the CAS registry number 19675-63-9, is also known as 4-Carboxycinnamic acid. It belongs to the product categories of Aromatic Cinnamic Acids, Esters and Derivatives. Its EINECS registry number is 243-220-4. This chemical's molecular formula is C₁₀H₈O₄ and molecular weight is 192.17. What's more, its IUPAC name is called 4-(3-Hydroxy-3-oxoprop-1-enyl)benzoic acid. It is cream fine powder and it should be kept in a airtight, ventilated and dry place.

Physical properties about Benzoic acid,4-(2-carboxyethenyl)- are: (1) ACD/LogP: 1.89; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 4; (8) #H bond donors: 2; (9) #Freely Rotating Bonds: 3; (10) Polar Surface Area: 52.6; (11) Molar Refractivity: 50.63 cm³; (12) Molar Volume: 137.5 cm³; (13) Surface Tension: 67.3 dyne/cm; (14) Density: 1.396 g/cm³; (15) Flash Point: 225.6 °C; (16) Enthalpy of Vaporization: 71.76 kJ/mol; (17) Boiling Point: 426 °C at 760 mmHg; (18) Vapour Pressure: 5.13E-08 mmHg at 25 °C; (19) Melting Point: >300°C

Preparation of Benzoic acid,4-(2-carboxyethenyl)-: this chemical can be prepared by 4-Formyl-benzoic acid with Malonic acid. This reaction needs reagent Glacial acetic acid.

Uses of Benzoic acid,4-(2-carboxyethenyl)-: it is used to produce other chemicals. For example, it is used to produce 3-Chlorbenzo-[β]-thiophen-2,6-dicarbonsaeuredichlorid. The reaction occurs with reagent SOCl₂, Pyridine, solvent Chlorobenzene and other condition of heating for 4 hours. The yield is 36.01 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should 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)c1ccc(\C=C\C(=O)O)cc1
(2) InChI: InChI=1/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
(3) InChIKey: HAEJSGLKJYIYTB-ZZXKWVIFBN