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Molecule
1,1,1,2,2,3,3-Heptafluoro-4-Iodobutane
CAS: 374-98-1 · C4H2F7I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374-98-1
- Molecular Formula
- C4H2F7I
- Molecular Mass
- 309.95 g/mol
Identifiers
CAS Registry Number
374-98-1
SMILES
FC(F)(F)C(F)(F)C(F)(F)CI
InChI Key
AFHPVXVEXINDFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2
Names and Synonyms
- 1,1,1,2,2,3,3-Heptafluoro-4-Iodobutane Systematic Name
- Butane, 1,1,1,2,2,3,3-heptafluoro-4-iodo- Synonym
- 1,1,1,2,2,3,3-Heptafluoro-4-iodobutane Synonym
- 2,2,3,3,4,4,4-Heptafluoro-1-iodobutane Synonym
- 1-Iodo-2,2,3,3,4,4,4-heptafluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.95 g/mol | CAS Common Chemistry |
| Density | 2.02 g/cm³ | CAS Common Chemistry |
| 2.019 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFHPVXVEXINDFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3-Heptafluoro-4-iodobutane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2542999999999997 | RDKit |
| 3.2543 | RDKit | |
| Molar Refractivity | 34.836000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 309.908945604 g/mol | RDKit |
| Boiling Point | 92 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 309.95 g/mol; density = 2.020 g/mL. Edit any field — others recompute live.
