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Molecule
3-Fluoro-2-Methylbenzoic Acid
CAS: 699-90-1 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-90-1
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
699-90-1
SMILES
Cc1c(F)cccc1C(=O)O
InChI Key
XMKZAIHFVHJGPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Fluoro-2-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3-fluoro-2-methyl- Synonym
- o-Toluic acid, 3-fluoro- Synonym
- 3-Fluoro-2-methylbenzoic acid Synonym
- NSC 60050 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(F)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XMKZAIHFVHJGPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 3-Fluoro-2-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8323200000000002 | RDKit |
| 1.8323 | RDKit | |
| Molar Refractivity | 38.09630000000001 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
