1-PYRENEBUTYRIC ACID

The 1-Pyrenebutanoic acid, with the CAS registry number of 3443-45-6, is also known as 1-Pyrenebutyric acid and 4-(Pyrene-1-yl)-n-butyric acid. It belongs to the product category of Pyrenes. Its EINECS registry number is 222-354-7. This chemical's molecular formula is C₂₀H₁₆O₂ and molecular weight is 288.34. What's more, its IUPAC name is 4-Pyren-1-ylbutanoic acid. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.

Physical properties about 1-Pyrenebutanoic acid are: (1)ACD/LogP: 5.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.56; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 1088.9; (6)ACD/BCF (pH 7.4): 17.39; (7)ACD/KOC (pH 5.5): 3045.8; (8)ACD/KOC (pH 7.4): 48.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 92.84 cm³; (15)Molar Volume: 222.4 cm³; (16)Surface Tension: 63.3 dyne/cm; (17)Density: 1.296 g/cm³; (18)Flash Point: 412.3 °C; (19)Enthalpy of Vaporization: 82.95 kJ/mol; (20)Boiling Point: 515.9 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-11 mmHg at 25 °C.

Uses: (1)it can be used as fluorescence probe. (2)it is used to produce other chemicals. For example, it is used to produce 4-Pyren-1-yl-butyryl chloride at heating. The reaction needs reagent Thionyl chloride and solvent Benzene. The reaction time is 7 hours. The yield is about 71 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact 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)CCCc4ccc2ccc1cccc3c1c2c4cc3
(2) InChI: InChI=1/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)
(3) InChIKey: QXYRRCOJHNZVDJ-UHFFFAOYAV