(6-Bromo-1-oxohexyl)ferrocene

Catalog Number

ACM57640763-1

CAS

57640-76-3

Structure

Synonyms

(6-Bromo-1-oxohexyl)ferrocene, 57640-76-3

IUPAC Name

6-bromo-1-cyclopenta-2,4-dien-1-ylidenehexan-1-olate;cyclopenta-1,3-diene;iron(2+)

Molecular Weight

363.07

Molecular Formula

C₁₆H₁₉BrFeO

Canonical SMILES

[CH-]1C=CC=C1.C1=CC(=C(CCCCCBr)[O-])C=C1.[Fe+2]

InChI

InChI=1S/C11H15BrO.C5H5.Fe/c12-9-5-1-2-8-11(13)10-6-3-4-7-10;1-2-4-5-3-1;/h3-4,6-7,13H,1-2,5,8-9H2;1-5H;/q;-1;+2/p-1;

InChI Key

FNTAMLHOTKQXBR-UHFFFAOYSA-M

Melting Point

35.1-37.3° C

Purity

96%

Storage

room temperature

Complexity

236

Covalently-Bonded Unit Count

3

Empirical Formula

C16H19BrFeO

Exact Mass

361.99700

Heavy Atom Count

19

MDL Number

MFCD09842733

Monoisotopic Mass

361.997g/mol

Topological Polar Surface Area

23.1A^2

• Catalog Number: ACM57640763-1
• CAS: 57640-76-3
• Synonyms: (6-Bromo-1-oxohexyl)ferrocene, 57640-76-3
• IUPAC Name: 6-bromo-1-cyclopenta-2,4-dien-1-ylidenehexan-1-olate;cyclopenta-1,3-diene;iron(2+)
• Molecular Weight: 363.07
• Molecular Formula: C₁₆H₁₉BrFeO
• Canonical SMILES: [CH-]1C=CC=C1.C1=CC(=C(CCCCCBr)[O-])C=C1.[Fe+2]
• InChI: InChI=1S/C11H15BrO.C5H5.Fe/c12-9-5-1-2-8-11(13)10-6-3-4-7-10;1-2-4-5-3-1;/h3-4,6-7,13H,1-2,5,8-9H2;1-5H;/q;-1;+2/p-1
• InChI Key: FNTAMLHOTKQXBR-UHFFFAOYSA-M
• Melting Point: 35.1-37.3° C
• Purity: 96%
• Storage: room temperature
• Complexity: 236
• Covalently-Bonded Unit Count: 3
• Empirical Formula: C16H19BrFeO
• Exact Mass: 361.99700
• Heavy Atom Count: 19
• MDL Number: MFCD09842733
• Monoisotopic Mass: 361.997g/mol
• Topological Polar Surface Area: 23.1A^2