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Molecule
(2-Fluorophenyl)Acetic Acid
CAS: 451-82-1 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 451-82-1
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
451-82-1
SMILES
O=C(O)Cc1ccccc1F
InChI Key
RPTRFSADOICSSK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- (2-Fluorophenyl)Acetic Acid Common Name
- Benzeneacetic acid, 2-fluoro- Synonym
- Acetic acid, (o-fluorophenyl)- Synonym
- 2-Fluorobenzeneacetic acid Synonym
- (o-Fluorophenyl)acetic acid Synonym
- (2-Fluorophenyl)acetic acid Synonym
- NSC 401 Synonym
- 2-(2-Fluorophenyl)ethanoic acid hydrochloride Synonym
- o-Fluorobenzeneacetic acid Synonym
- 2-(2-Fluorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.13999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RPTRFSADOICSSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | (2-Fluorophenyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.4528 | RDKit |
| 1.46 | chempirical lib | |
| Molar Refractivity | 37.73980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.043007684 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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
