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1273-89-8

Basic Information
CAS No.: 1273-89-8
Name: Ferrocene, ethyl-
Molecular Structure:
Molecular Structure of 1273-89-8 (Ferrocene, ethyl-)
Formula: C12H14Fe
Molecular Weight: 214.08 .
Synonyms: Iron,cyclopentadienyl(ethylcyclopentadienyl)- (6CI);1-Ethylferrocene;Monoethylferrocene;
EINECS: 215-056-3
Density: 1.256 g/mL at 25 °C(lit.)
Melting Point: N/A
Boiling Point: 108.6 °C at 760 mmHg
Flash Point: 0.5 °C
Solubility: N/A
Appearance: dark red-brown liquid
Hazard Symbols: N/A
Risk Codes: 22
Safety: 24/25
Transport Information: N/A
PSA: 0.00000
LogP: 2.82070
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    1273-89-8

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    1273-89-8

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    1273-89-8

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Specification

The Ferrocene, ethyl-, with the CAS registry number 1273-89-8, has the IUPAC name of cyclopenta-1,3-diene; 5-ethylcyclopenta-1,3-diene; iron(2+). For being a kind of dark red-brown liquid, it has the product categories including Ferrocene series; Catalysis and Inorganic Chemistry; Chemical Synthesis. When you are dealing with this chemical, you should avoid contacting with skin and eyes.

The physical properties of this chemical are as below: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.56; (6)ACD/BCF (pH 7.4): 80.56; (7)ACD/KOC (pH 5.5): 805.38; (8)ACD/KOC (pH 7.4): 805.38; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0; (13)Flash Point: 0.5 °C; (14)Enthalpy of Vaporization: 33.3 kJ/mol; (15)Boiling Point: 108.6 °C at 760 mmHg; (16)Vapour Pressure: 30.1 mmHg at 25°C.

In addition, you could obtain the molecular structure by using the following datas:
(1)Canonical SMILES: CC[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
(2)InChI: InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q2*-1;+2
(3)InChIKey: FCNXGBYXGSKCDG-UHFFFAOYSA-N