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3-Fluorobenzoic Acid
CAS: 455-38-9 | C7H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-38-9
Molecular Formula:
C7H5FO2
Molecular Mass:
140.11 g/mol
Names and Synonyms:
3-Fluorobenzoic Acid
Benzoic acid, 3-fluoro-
Benzoic acid, m-fluoro-
3-Fluorobenzoic acid
m-Fluorobenzoic acid
NSC 10320
NSC 176125
Identifiers:
SMILES:
O=C(O)c1cccc(F)c1
InChI:
InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Key Properties
Boiling Point
116 °C
CAS Common Chemistry
Melting Point
124 °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 | 140.11 g/mol | CAS Common Chemistry |
| 140.113 g/mol | RDKit | |
| 140.02735762 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Fluorobenzoic_acid | CAS Common Chemistry |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 3-Fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5239 | RDKit |
| Molar Refractivity | 33.359300000000005 | RDKit |
