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Molecule
(3,4-Difluorophenyl)Acetic Acid
CAS: 658-93-5 · C8H6F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 658-93-5
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
658-93-5
SMILES
O=C(O)Cc1ccc(F)c(F)c1
InChI Key
YCAKYFIYUHHCKW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- (3,4-Difluorophenyl)Acetic Acid Synonym
- Benzeneacetic acid, 3,4-difluoro- Synonym
- Acetic acid, (3,4-difluorophenyl)- Synonym
- 3,4-Difluorobenzeneacetic acid Synonym
- (3,4-Difluorophenyl)acetic acid Synonym
- 2-(3,4-Difluorophenyl)acetic acid 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=C(O)CC1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YCAKYFIYUHHCKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (3,4-Difluorophenyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5919 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 37.697800000000015 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 |
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 = 172.13 g/mol. Edit any field — others recompute live.
Related
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2,3-Difluorobenzeneacetic Acid
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2-(Difluoromethoxy)Benzaldehyde
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