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3,4-Difluorobenzoyl Chloride
CAS: 76903-88-3 | C7H3ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76903-88-3
Molecular Formula:
C7H3ClF2O
Molecular Mass:
176.55 g/mol
Names and Synonyms:
3,4-Difluorobenzoyl Chloride
Benzoyl chloride, 3,4-difluoro-
3,4-Difluorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(F)c(F)c1
InChI:
InChI=1S/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H
Key Properties
Boiling Point
61-63 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
53-54 °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 | 176.55 g/mol | CAS Common Chemistry |
| 176.54899999999998 g/mol | RDKit | |
| 175.984048836 g/mol | RDKit | |
| Boiling Point | 61-63 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RPQWXGVZELKOEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 3,4-Difluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3438 | RDKit |
| Molar Refractivity | 36.54150000000001 | RDKit |
