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| CAS No.: | 90936-85-9 |
|---|---|
| Name: | 1-Pyrenehexanoic acid |
| Molecular Structure: | |
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| Formula: | C22H20O2 |
| Molecular Weight: | 316.4 |
| Synonyms: | 6-Pyrenylhexanoic acid;6-Pyren-1-ylhexanoic acid; |
| Density: | 1.238 g/cm3 |
| Melting Point: | 199-201 °C(lit.) |
| Boiling Point: | 552.2 °C at 760 mmHg |
| Flash Point: | 448.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 5.77150 |
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- Total:5 Page 1 of 1 1
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Specification
The 1-Pyrenehexanoic acid, with the CAS registry number 90936-85-9, is also known as 6-Pyrenylhexanoic acid. This chemical's molecular formula is C22H20O2 and molecular weight is 316.39. What's more, its IUPAC name is 6-Pyren-1-ylhexanoic acid.
Physical properties of 1-Pyrenehexanoic acid are: (1)ACD/LogP: 6.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.38; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 4592.93; (6)ACD/BCF (pH 7.4): 73.48; (7)ACD/KOC (pH 5.5): 8576.28; (8)ACD/KOC (pH 7.4): 137.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 102.1 cm3; (15)Molar Volume: 255.4 cm3; (16)Polarizability: 40.47×10-24 cm3; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 448.5 °C; (20)Enthalpy of Vaporization: 87.62 kJ/mol; (21)Boiling Point: 552.2 °C at 760 mmHg; (22)Vapour Pressure: 5E-13 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCC(=O)O
(2)InChI: InChI=1S/C22H20O2/c23-20(24)8-3-1-2-5-15-9-10-18-12-11-16-6-4-7-17-13-14-19(15)22(18)21(16)17/h4,6-7,9-14H,1-3,5,8H2,(H,23,24)
(3)InChIKey: NIFCSIAVYVXOTG-UHFFFAOYSA-N