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Molecule
Pentafluorobenzaldehyde
CAS: 653-37-2 · C7HF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 653-37-2
- Molecular Formula
- C7HF5O
- Molecular Mass
- 196.07 g/mol
Identifiers
CAS Registry Number
653-37-2
SMILES
O=Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
QJXCFMJTJYCLFG-UHFFFAOYSA-N
InChI
InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
Names and Synonyms
- Pentafluorobenzaldehyde Synonym
- Benzaldehyde, 2,3,4,5,6-pentafluoro- Synonym
- Benzaldehyde, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzaldehyde Synonym
- Pentafluorobenzaldehyde Synonym
- Perfluorobenzaldehyde Synonym
- Formylpentafluorobenzene Synonym
- NSC 96967 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.07 g/mol | CAS Common Chemistry |
| 196.07399999999996 g/mol | RDKit | |
| 196.074 g/mol | RDKit | |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=QJXCFMJTJYCLFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Pentafluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1946000000000003 | RDKit |
| 2.1946 | RDKit | |
| Molar Refractivity | 31.619500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.994755752 g/mol | RDKit |
Spectral Data
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.
External Resources
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MW = 196.07 g/mol. Edit any field — others recompute live.
