Back to Search
Molecule
2-(Difluoromethoxy)Benzaldehyde
CAS: 71653-64-0 · C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71653-64-0
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
71653-64-0
SMILES
O=Cc1ccccc1OC(F)F
InChI Key
QPBNHDFPMRENBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-5,8H
Names and Synonyms
- 2-(Difluoromethoxy)Benzaldehyde Synonym
- Benzaldehyde, 2-(difluoromethoxy)- Synonym
- 2-(Difluoromethoxy)benzaldehyde Synonym
- o-(Difluoromethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.13 g/mol | CAS Common Chemistry |
| 172.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=CC1OC(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-5,8H | CAS Common Chemistry |
| InChI Key | InChIKey=QPBNHDFPMRENBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Difluoromethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1005000000000003 | RDKit |
| 2.1005 | RDKit | |
| Molar Refractivity | 38.461500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.033585872 g/mol | RDKit |
| Boiling Point | 94-96 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 172.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F2O2.
2,5-Difluoro-4-Methylbenzoic Acid
CAS 103877-80-1
Benzoic Acid, 2,4-Difluoro-, Methyl Ester
CAS 106614-28-2
Benzoic acid, 4,5-difluoro-2-methyl-
CAS 183237-86-7
Benzoic acid, 3,4-difluoro-, methyl ester
CAS 369-25-5
2,3-Difluorobenzeneacetic Acid
CAS 145689-41-4
(3,4-Difluorophenyl)Acetic Acid
CAS 658-93-5
