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| CAS No.: | 4251-21-2 |
|---|---|
| Name: | P-PHENYLENEDIPROPIONIC ACID |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H14O4 |
| Molecular Weight: | 222.241 |
| Synonyms: | p-Benzenedipropionicacid (6CI,7CI,8CI);3-[4-(2-Carboxyethyl)phenyl]propanoic acid; |
| EINECS: | 224-215-6 |
| Density: | 1.253 g/cm3 |
| Melting Point: | 231-234 °C(lit.) |
| Boiling Point: | 423.811 °C at 760 mmHg |
| Flash Point: | 224.259 °C |
| Appearance: | off-white to light yellow powder |
| Safety: | 24/25 |
| PSA: | 74.60000 |
| LogP: | 1.72100 |
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- Total:21 Page 1 of 1 1
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Specification
The 1,4-Benzenedipropanoicacid, with the CAS registry number 4251-21-2, is also known as 3,3'-Benzene-1,4-diyldipropanoic acid. It belongs to the product categories of Carboxylic Acid Monomers; Monomers; Polymer Science. Its EINECS registry number is 224-215-6. This chemical's molecular formula is C12H14O4 and molecular weight is 222.24. What's more, its IUPAC name is called 3-[4-(2-Carboxyethyl)phenyl]propanoic acid. It is off-white to light yellow powder.
Physical properties about 1,4-Benzenedipropanoicacid are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -3.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.564 ; (14)Molar Refractivity: 57.74 cm3; (15)Molar Volume: 177.3 cm3; (16)Surface Tension: 55.3 dyne/cm; (17)Density: 1.253 g/cm3; (18)Flash Point: 224.3 °C; (19)Enthalpy of Vaporization: 71.5 kJ/mol; (20)Boiling Point: 423.8 °C at 760 mmHg; (21)Vapour Pressure: 6.13E-08 mmHg at 25 °C; (22)Melting Point: 231-234 °C.
Uses of 1,4-Benzenedipropanoicacid: it is used to produce other chemicals. For example, it is used to produce 3-(Indan-1-on-6-yl)-propansaeure. The reaction occurs with reagent PPS at temperature of 90 °C for 4 hours. The yield is 65 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCc1ccc(cc1)CCC(=O)O
(2) InChI: InChI=1/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)
(3) InChIKey: DFOCUWFSRVQSNI-UHFFFAOYAR