N,N-Dimethylaminomethylferrocene

CAS: 1271-86-9 · C13H17FeN

2D Structure

Loading 3D structure...

CAS Registry Number

1271-86-9

SMILES

CN(C)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1

InChI Key

ISDNRMKSXGICTM-UHFFFAOYSA-N

InChI

InChI=1S/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	243.13 g/mol	CAS Common Chemistry
	243.13099999999997 g/mol	RDKit
	243.131 g/mol	RDKit
	248.171 g/mol	chempirical lib
Wikipedia Url	https://en.wikipedia.org/wiki/N,N-Dimethylaminomethylferrocene	CAS Common Chemistry
Canonical SMILES	N(C)(C)C[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106	CAS Common Chemistry
InChI	InChI=1S/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2	CAS Common Chemistry
InChI Key	InChIKey=ISDNRMKSXGICTM-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	5.25-8.31 °C	CAS Common Chemistry
Name	N,N-Dimethylaminomethylferrocene	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	3.24 Å²	RDKit
	3.01 Å²	chempirical lib
LogP	2.8701000000000016	RDKit
	2.8701	RDKit
Molar Refractivity	61.46100000000005 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.2308	RDKit
Exact Mass	243.07103704399998 g/mol	RDKit
Boiling Point	91-92 °C @ 0.45 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 243.13 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)