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3′-Fluoro[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 168619-04-3 | C13H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
168619-04-3
Molecular Formula:
C13H9FO2
Molecular Mass:
216.21 g/mol
Names and Synonyms:
3′-Fluoro[1,1′-Biphenyl]-3-Carboxylic Acid
[1,1′-Biphenyl]-3-carboxylic acid, 3′-fluoro-
3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid
3-(3-Fluorophenyl)benzoic acid
3′-Fluorobiphenyl-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccc(-c2cccc(F)c2)c1
InChI:
InChI=1S/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
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 | 216.21 g/mol | CAS Common Chemistry |
| 216.21099999999998 g/mol | RDKit | |
| 216.058657748 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C2=CC=CC(F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=MZZYPWIFSCZUHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.190900000000001 | RDKit |
| Molar Refractivity | 58.79530000000002 | RDKit |
