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| CAS No.: | 55453-89-9 |
|---|---|
| Name: | BENZENE ACETIC ACID, 4-[(2-CARBOXYPHENYL)METHOXY] |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C16H14O5 |
| Molecular Weight: | 286.284 |
| Synonyms: | BENZENE ACETIC ACID, 4-[(2-CARBOXYPHENYL)METHOXY];2-((4-(carboxymethyl)phenoxy)methyl)benzoic acid; |
| EINECS: | 693-275-7 |
| Density: | 1.337g/cm3 |
| Melting Point: | 181-183 °C(Solv: ethanol (64-17-5); water (7732-18-5)) |
| Boiling Point: | 516.6 °C at 760 mmHg |
| Flash Point: | 194.7 °C |
| PSA: | 52.60000 |
| LogP: | 2.96890 |
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Specification
The 2-[(4-Carboxymethylphenoxy)methyl]benzoic acid with cas registry number of 55453-89-9, has the systematic name of 2-{[4-(carboxymethyl)phenoxy]methyl}benzoic acid. And it is also named Benzene acetic acid, 4-[(2-carboxyphenyl)methoxy].
Physical properties about this chemical are: (1)ACD/LogP: 2.75; (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): 1.23; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 83.83 Å2; (11)Index of Refraction: 1.622; (12)Molar Refractivity: 75.46 cm3; (13)Molar Volume: 214.1 cm3; (14)Polarizability: 29.91×10-24cm3; (15)Surface Tension: 60.2 dyne/cm; (16)Enthalpy of Vaporization: 83.04 kJ/mol; (17)Vapour Pressure: 1.69E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c2ccccc2COc1ccc(cc1)CC(O)=O;
(2)InChI: InChI=1/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20);
(3)InChIKey: BCYWXPITXHFIQM-UHFFFAOYAI;
(4)Std. InChI: InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20);
(5)Std. InChIKey: BCYWXPITXHFIQM-UHFFFAOYSA-N