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Molecule
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
Identifiers
CAS Registry Number
99199-60-7
SMILES
O=C(O)C1CCc2cc(F)ccc2O1
InChI Key
ZNJANLXCXMVFFI-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Fluoro-3,4-Dihydro-2H-1-Benzopyran-2-Carboxylic Acid Systematic Name
- 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro- Synonym
- 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid Synonym
- 6-Fluorochroman-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.177 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 |
| 1.7 | chempirical lib | |
| Molar Refractivity | 46.772800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.053572368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 196.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9FO3.
