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1-Pyrenehexanoic acid

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Name

1-Pyrenehexanoic acid

EINECS
CAS No. 90936-85-9 Density 1.238 g/cm3
Solubility Melting Point 199-201 °C(lit.)
Formula C22H20O2 Boiling Point 552.2 °C at 760 mmHg
Molecular Weight 316.39 Flash Point 448.5 °C
Transport Information Appearance
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 90936-85-9 (1-Pyrenehexanoic acid) Hazard Symbols IrritantXi
Synonyms

6-Pyrenylhexanoic acid;6-Pyren-1-ylhexanoic acid;

 

1-Pyrenehexanoic acid 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

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