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| CAS No.: | 7499-60-7 |
|---|---|
| Name: | 4-OXO-4-PYREN-1-YL-BUTYRIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C20H14O3 |
| Molecular Weight: | 302.329 |
| Synonyms: | 1-Pyrenebutyricacid, g-oxo- (7CI,8CI);NSC 407628;b-(1-Pyrenoyl)propionic acid; |
| EINECS: | 231-354-6 |
| Density: | 1.367g/cm3 |
| Melting Point: | 184 °C (dec.)(lit.) |
| Boiling Point: | 574.2 °C at 760 mmHg |
| Flash Point: | 315.1 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.37000 |
| LogP: | 4.63150 |
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Specification
The 4-Oxo-4-pyren-1-ylbutyric acid, with CAS registry number 7499-60-7, belongs to the following product categories: (1)C13 to C42+; (2)Carbonyl Compounds; (3)Carboxylic Acids. Its systematic name and its IUPAC name are the same, which is 4-oxo-4-(pyren-1-yl)butanoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 95.18; (6)ACD/BCF (pH 7.4): 1.5; (7)ACD/KOC (pH 5.5): 467.59; (8)ACD/KOC (pH 7.4): 7.35; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.786; (14)Molar Refractivity: 93.32 cm3; (15)Molar Volume: 221.1 cm3; (16)Polarizability: 36.99×10-24cm3; (17)Surface Tension: 68.5 dyne/cm; (18)Enthalpy of Vaporization: 90.5 kJ/mol; (19)Vapour Pressure: 5.04E-14 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 4-Oxo-4-pyren-1-ylbutyric acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides this, this chemical is harmful by inhalation, in contact with skin and if swallowed.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c4ccc2ccc1cccc3c1c2c4cc3
(2)InChI: InChI=1/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
(3)InChIKey: AAJQTWWVKREOQP-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
(5)Std. InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N