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4-Chloro-3-Fluorobenzaldehyde
CAS: 5527-95-7 | C7H4ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5527-95-7
Molecular Formula:
C7H4ClFO
Molecular Mass:
158.56 g/mol
Names and Synonyms:
4-Chloro-3-Fluorobenzaldehyde
Benzaldehyde, 4-chloro-3-fluoro-
4-Chloro-3-fluorobenzaldehyde
3-Fluoro-4-chlorobenzaldehyde
4-Chloro-5-fluorobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Cl)c(F)c1
InChI:
InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
Key Properties
Melting Point
44-46 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.56 g/mol | CAS Common Chemistry |
| 158.559 g/mol | RDKit | |
| 157.993470648 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Cl)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AZMDWRPTDCIFRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-fluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2916000000000007 | RDKit |
| Molar Refractivity | 36.797500000000014 | RDKit |
