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1298-53-9

Basic Information
CAS No.: 1298-53-9
Name: TRIS(CYCLOPENTADIENYL)CERIUM
Article Data: 2
Molecular Structure:
Molecular Structure of 1298-53-9 (TRIS(CYCLOPENTADIENYL)CERIUM)
Formula: C15H15Ce
Molecular Weight: 335.404
Synonyms: Cerium,tri-p-cyclopentadienyl- (8CI);Cerium,tricyclopentadienyl- (7CI);Tris(cyclopentadienyl)cerium;Tris(h5-cyclopentadienyl)cerium;
EINECS: 215-073-6
Melting Point: 300 °C (dec.)(lit.)
Boiling Point: 41.5 °C at 760 mmHg
Flash Point: >230 °F
Appearance: yellow-brown powder
Hazard Symbols: FlammableF
Risk Codes: 11-14/15
Safety: 43-7/8
Transport Information: UN 3395
PSA: 0.00000
LogP: 3.06450
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Specification

The Cerium, tris(h5-2,4-cyclopentadien-1-yl)-, with CAS registry number 1298-53-9, has the systematic name of cerium(3+) tricyclopenta-2,4-dienide. This chemical is a kind of yellow-brown powder. And it should be kept in cool, dry place in tightly closed containers. And the chemical formula of this chemical is C15H15Ce. What's more, its EINECS is 215-073-6.

Physical properties of Cerium, tris(h5-2,4-cyclopentadien-1-yl)-: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.44; (6)ACD/BCF (pH 7.4): 13.44; (7)ACD/KOC (pH 5.5): 223.49; (8)ACD/KOC (pH 7.4): 223.49; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Enthalpy of Vaporization: 27.4 kJ/mol; (14)Boiling Point: 41.5 °C at 760 mmHg; (15)Vapour Pressure: 418 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Cerium, tris(h5-2,4-cyclopentadien-1-yl)- is highly flammable. It reacts violently with water. When contact with water, it may liberate extremely flammable gases. In case of fire use ... (there follows the type of fire-fighting equipment to be used.) You should keep its container tightly closed and keep it container dry.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ce+3].[c-]1cccc1.c1[c-]ccc1.c1[c-]ccc1
(2)InChI: InChI=1/3C5H5.Ce/c3*1-2-4-5-3-1;/h3*1-5H;/q3*-1;+3
(3)InChIKey: KDGBXTFCUISDFL-UHFFFAOYAH
(4)Std. InChI: InChI=1S/3C5H5.Ce/c3*1-2-4-5-3-1;/h3*1-5H;/q3*-1;+3
(5)Std. InChIKey: KDGBXTFCUISDFL-UHFFFAOYSA-N