Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol |
EINECS | N/A |
CAS No. | 96107-95-8 | Density | 1.302 g/cm3 |
PSA | 121.38000 | LogP | 7.77840 |
Solubility | 0.180g/100g of water @ 25°C. Miscible with alcohol, chloroform, ether, carbon disulfide, acetone, oils, carbon tetrachloride and glacial acetic acid. | Melting Point |
395 °C(lit.) |
Formula | C42H36O6 | Boiling Point | 788.8 °C at 760 mmHg |
Molecular Weight | 636.744 | Flash Point | 316.8 °C |
Transport Information | N/A | Appearance | White to beige powder |
Safety | 22-24/25 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Calix[6]arene;Hexahydroxycalix[6]arene; |
Article Data | 18 |
The Calix[6]arene with CAS registry number of 96107-95-8 is also known as Calix[6]arene. The systematic name and product name are the same. It belongs to product categories of Calixarenes; Functional Materials; Macrocycles for Host-Guest Chemistry; Chelation/Complexation Compounds; Synthetic Reagents. In addition, the formula is C42H36O6 and the molecular weight is 636.73. What's more, this chemical is a white to beige powder and should be sealed in cool, dry room away from oxidants.
Physical properties about Calix[6]arene are: (1)ACD/LogP: 8.06; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.06; (4)ACD/LogD (pH 7.4): 8.05; (5)ACD/BCF (pH 5.5): 786246.69; (6)ACD/BCF (pH 7.4): 774195.56; (7)ACD/KOC (pH 5.5): 577545.5; (8)ACD/KOC (pH 7.4): 568693.19; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 186.51 cm3; (14)Molar Volume: 488.7 cm3; (15)Surface Tension: 61.8 dyne/cm; (16)Density: 1.302 g/cm3; (17)Flash Point: 316.8 °C; (18)Enthalpy of Vaporization: 118.74 kJ/mol; (19)Boiling Point: 788.8 °C at 760 mmHg; (20)Vapour Pressure: 7.9E-26 mmHg at 25 °C.
Preparation of Calix[6]arene: it is prepared by reaction of 5,11,17,23,29,35-hexa-tert-butyl-37,38,39,40,41,42-hexahydroxy-calix(6)arene. The reaction needs reagents phenol, AlCl3 and solvent toluene at ambient temperature for 1 hour. The yield is about 89%.
Uses of Calix[6]arene: it is used to produce p-nitrocalix[6]arene. The reaction occurs with reagents KNO3, AlCl3 and solvent acetonitrile at 0 °C for 2 hours. The yield is about 89%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with skin and eyes. After using it, take off immediately all contaminated clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. SMILES: Oc1c7cccc1Cc2cccc(c2O)Cc3cccc(c3O)Cc4cccc(c4O)Cc5c(O)c(ccc5)Cc6cccc(c6O)C7
2. InChI: InChI=1/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2
3. InChIKey: JLSWUKWFQCVKCL-UHFFFAOYAO
4. Std. InChI: InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2
5. Std. InChIKey: JLSWUKWFQCVKCL-UHFFFAOYSA-N