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44944

Sigma-Aldrich

Iron(III) chloride hexahydrate

puriss. p.a., ACS reagent, crystallized, 98.0-102% (RT)

Synonym(s):
Ferric chloride hexahydrate
Linear Formula:
FeCl3 · 6H2O
CAS Number:
Molecular Weight:
270.30
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NB.24

Quality Level

grade

ACS reagent
puriss. p.a.

vapor pressure

1 mmHg ( 194 °C)

assay

98.0-102% (RT)

form

crystals or chunks

quality

crystallized

impurities

≤0.001% total nitrogen (N)
≤0.002% free chlorine (Cl)
≤0.01% phosphorous compounds (as PO4)

bp

280-285 °C (lit.)

mp

37 °C (lit.)

anion traces

nitrate (NO3-): ≤100 mg/kg
sulfate (SO42-): ≤50 mg/kg

cation traces

As: ≤5 mg/kg
Ca: ≤50 mg/kg
Cd: ≤10 mg/kg
Co: ≤50 mg/kg
Cr: ≤100 mg/kg
Cu: ≤20 mg/kg
Fe2+: ≤20 mg/kg
K: ≤50 mg/kg
Mg: ≤10 mg/kg
Mn: ≤1000 mg/kg
Na: ≤100 mg/kg
Ni: ≤50 mg/kg
Pb: ≤20 mg/kg
Zn: ≤20 mg/kg

SMILES string

O.O.O.O.O.O.Cl[Fe](Cl)Cl

InChI

1S/3ClH.Fe.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3

InChI key

NQXWGWZJXJUMQB-UHFFFAOYSA-K

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General description

Iron(III) chloride hexahydrate can be obtained from crystallization of iron(III) chloride from water. Three-dimensional single-crystal X-ray-diffraction studies of its crystal structure suggest its crystals are monoclinic and C2h3-2/m space group.

Application

Iron(III) chloride hexahydrate (FeCl3.6H2O) may be employed as an oxidant for the following conversions:
  • Synthesis of 2-substituted 4(3H)-quinazolinones (yield = 77-93%).
  • Oxidation of 1,4-dihydropyridines (1,4-DHPs) to corresponding pyridines.
  • Oxidation of 4-isopropyl-1,4-DHP to dealkylated pyridine.

Pictograms

CorrosionExclamation mark

Signal Word

Danger

Hazard Statements

Hazard Classifications

Acute Tox. 4 Oral - Eye Dam. 1 - Met. Corr. 1 - Skin Irrit. 2

Storage Class Code

8B - Non-combustible, corrosive hazardous materials

WGK

WGK 1

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificate of Analysis

Certificate of Origin

Benign and efficient synthesis of 2-substituted 4(3H)-quinazolinones mediated by iron (III) chloride hexahydrate in refluxing water.
Wang G-W, et al.
Bulletin of the Chemical Society of Japan, 79(9), 1426-1430 (2006)
Ferric chloride hexahydrate: a convenient reagent for the oxidation of hantzsch 1, 4-dihydropyridines.
Lu J, et al.
Synthetic Communications, 31(17), 2625-2630 (2001)
Crystal structure of ferric chloride hexahydrate.
Lind MD.
J. Chem. Phys., 47(3), 990-993 (1967)
Rajendra Upadhya et al.
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Sanjay Kashyap et al.
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