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| CAS No.: | 125051-32-3 |
|---|---|
| Name: | Titanium, bis(h5-2,4-cyclopentadien-1-yl)bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]- |
| Molecular Structure: | |
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| Formula: | C30H22F4N2Ti |
| Molecular Weight: | 534.37 |
| Synonyms: | 1H-Pyrrole,1-(2,4-difluorophenyl)-, titanium complex;Bis h5-2,4-cyclopentadien-1-yl)bis(2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl)titanium;Bis(cyclopentadienyl)-bis[2,6-difluoro-3-(pyrrol-1-yl)-phenyl]titaninum;Bis(h5-cyclopentadien-1-yl)-bis[2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl]titanium;CGI 784;Dicyclopentadienylbis[2,6-difluoro-3-(1-pyrrolyl)phenyl]titanium;IC784;IRG 784;Irgacure 784; |
| EINECS: | 412-000-1 |
| Density: | N/A |
| Melting Point: | 160-170 °C |
| Boiling Point: | 225.3 °C at 760 mmHg |
| Flash Point: | 90 °C |
| Solubility: | N/A |
| Appearance: | Yellow-orange powder |
| Hazard Symbols: |
 F,  Xn,  N
|
| Risk Codes: | 36/37/38-51/53-62-48/22-11 |
| Safety: | 26-36/37/39-61-36/37-33-22-7 |
| Transport Information: | N/A |
| PSA: | 9.86000 |
| LogP: | 7.15440 |
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The IUPAC name of Bis(cyclopenta-1,3-diene)bis(1-(2,4-difluorophenyl)-3H-pyrrol-3-yl)titanium is cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+). With the CAS registry number 125051-32-3, it is also named as Titanium, bis(eta5-2,4-cyclopentadien-1-yl)bis(2,6-difluoro-3-(1H-pyrrol-1-yl)phenyl)-. The classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is yellow-orange powder which should sealed in the container and keep container tightly closed.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 165.18; (6)ACD/KOC (pH 5.5): 1346.54; (7)ACD/KOC (pH 7.4): 1346.54; (8)#H bond acceptors: 1; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Enthalpy of Vaporization: 44.3 kJ/mol; (12)Vapour Pressure: 0.13 mmHg at 25°C; (13)Rotatable Bond Count: 2; (14)Exact Mass: 534.119859; (15)MonoIsotopic Mass: 534.119859; (16)Topological Polar Surface Area: 6.5; (17)Heavy Atom Count: 37.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable and irritating to eyes, respiratory system and skin, so people should not breathe dust. Bis(cyclopenta-1,3-diene)bis(1-(2,4-difluorophenyl)-3H-pyrrol-3-yl)titanium is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. Additionally, avoid release to the environment.
People can use the following data to convert to the molecule structure.
1. SMILES:[Ti+4].Fc1ccc(c(F)c1)n2c[c-]cc2.Fc1cc(F)c(cc1)n2c[c-]cc2.c1[c-]ccc1.c1[c-]ccc1
2. InChI:InChI=1/2C10H6F2N.2C5H5.Ti/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1,3-7H;2*1-5H;/q4*-1;+4.
