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1271-42-7 structure

Ferrocenecarboxylic acid

CAS No.:1271-42-7
EINECS(EC#): 215-040-6
Molecular Weight:230.0409
Molecular Formula:C11H10FeO2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(CARBOXYCYCLOPENTADIENYL)-CYCLOPENTADIENYLIRON Carboxyferrocene Carboxylferrocene Cyclopentadienecarboxylic acid FCA Ferocene monocarboxylic acid FERROCENE MONOCARBOXYLIC ACID FERROCENE, CARBOXY- Ferrocene,carboxy- (9CI) Ferrocenecarboxylic acid ,98% Ferrocenecarboxylic acid 97% Ferrocenecarboxylic acid puruM, >=97.0% (Fe) Ferrocenecarboxylic acid,97% Ferrocenecarboxylicacid (8CI) Ferrocenoic acid Ferrocenylcarboxylic acid FERROENECARBOXYLIC ACID Ferroncene Monocarboxylic Acid Iron, (carboxycyclopentadienyl)cyclopentadienyl- (6CI)

1.2 Inchi
InChI=1/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-3,5H,(H,7,8);1-3H,4H2;/rC11H10FeO2/c13-11(14)9-6-3-7-10(9)12-8-4-1-2-5-8/h1-4,6-7,9H,5H2,(H,13,14)
1.3 InChkey
VUJLGCHOGQEAED-UHFFFAOYSA-N
1.4 Canonical Smiles
C1C=CC=[C-]1.C1=CC([C-]=C1)C(=O)O.[Fe+2]
2. 3D Conformer
3. Properties
3.1 Appearance
Yellow Powder
3.2 Melting Point
210℃
3.3 Boiling Point
236.7°C at 760 mmHg
3.4 Vapour
0.016mmHg at 25°C
3.5 Flash Point
104.2°C
3.6 Stability
Stable. Incompatible with strong oxidizing agents.
3.6 Stability
3.7 HS Code
29319090
3.8 Storage temp
Flammables area
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R22;R36/37/38
4.3 Safety Statements
S26;S37/39
4.4 Specification

  Ferrocenecarboxylic acid , with CAS Registry Number 1271-42-7, its Synonyms are Carboxyferrocene ; Ferrocene, carboxy- (9CI) ; Ferroncene monocarboxylic acid . And Its IUPAC Name is Cyclopenta-1,3-diene; cyclopenta-2,4-diene-1-carboxylic acid; iron(2+) , and its Molecular Formula is C11H10FeO2. Besides, Ferrocenecarboxylic acid is dark brown powder and storage in Flammables area. It is stable and incompatible with strong oxidizing agents. In addition, Ferrocenecarboxylic acid belongs to Product Categories such as Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Ferrocene series; Piperazine derivates. 

  Studies show that Polyacrylamide is used to fix catalase, uricase and Ferrocenecarboxylic acid on a working electrode, and Ferrocenecarboxylic acid modify carbon paste electrode (FCMCPE) in aqueous media using cyclic voltammetry and double step potential chronoamperometry. Furthermore, Ferrocenecarboxylic acid is irritating to eyes, respiratory system and skin, so we should wear suitable gloves and eye/face protection in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition to this, it is also harmful if swallowed.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:230.0409g/mol
  • Molecular Formula:C11H10FeO2
  • Exact Mass:230.003022
  • Monoisotopic Mass:230.003022
  • Complexity:288
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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