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12153-89-8

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Basic Information
CAS No.: 12153-89-8
Name: (methoxymethyl)ferrocene
Molecular Structure:
Molecular Structure of 12153-89-8 ((methoxymethyl)ferrocene)
Formula: C12H14FeO
Molecular Weight: 230.084
Synonyms: Iron,cyclopentadienyl[(methoxymethyl)cyclopentadienyl]- (6CI,7CI);Ferrocenylmethylmethyl ether;Methoxymethylferrocene;
EINECS: 235-273-7
Boiling Point: 132 °C at 760 mmHg
Flash Point: 19.6 °C
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Specification

The Ferrocene, (methoxymethyl)- (8CI, 9CI), with the CAS registry number of 12153-89-8, is also known as (Methoxymethyl)ferrocene. Its EINECS registry number is 235-273-7. This chemical's molecular formula is C12H14FeO and molecular weight is 230.084. What's more, its IUPAC name is Cyclopenta-1, 3-diene; iron(2+); 1-(methoxymethyl)cyclopenta-1, 3-diene.

Physical properties about Ferrocene, (methoxymethyl)- (8CI, 9CI) are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.27; (6)ACD/BCF (pH 7.4): 6.27; (7)ACD/KOC (pH 5.5): 129.56; (8)ACD/KOC (pH 7.4): 129.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Flash Point: 19.6 °C; (14)Enthalpy of Vaporization: 35.43 kJ/mol; (15)Boiling Point: 132 °C at 760 mmHg; (16)Vapour Pressure: 11.1 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Fe+2].O(C)Cc1[c-]ccc1.c1c[c-]cc1
(2) InChI: InChI=1/C7H9O.C5H5.Fe/c1-8-6-7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,6H2,1H3;1-5H;/q2*-1;+2
(3) InChIKey: LPPAQEHQUNTQNJ-UHFFFAOYAF