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6-Fluoro-3,4-Dihydro-2H-1-Benzopyran-2-Carboxylic Acid
CAS: 99199-60-7 | C10H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99199-60-7
Molecular Formula:
C10H9FO3
Molecular Mass:
196.18 g/mol
Names and Synonyms:
6-Fluoro-3,4-Dihydro-2H-1-Benzopyran-2-Carboxylic Acid
2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-
6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
6-Fluorochroman-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CCc2cc(F)ccc2O1
InChI:
InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
Key Properties
Melting Point
129.2-130.3 °C @ Solvent: Toluene
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 | 196.18 g/mol | CAS Common Chemistry |
| 196.177 g/mol | RDKit | |
| 196.053572368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC2=CC=C(F)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNJANLXCXMVFFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.2-130.3 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6039 | RDKit |
| Molar Refractivity | 46.772800000000025 | RDKit |
