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Molecule
3-Chloro-2-Fluorobenzeneacetic Acid
CAS: 261762-96-3 · C8H6ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261762-96-3
- Molecular Formula
- C8H6ClFO2
- Molecular Mass
- 188.58 g/mol
Identifiers
CAS Registry Number
261762-96-3
SMILES
O=C(O)Cc1cccc(Cl)c1F
InChI Key
LBGHWXGWKTZILK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- 3-Chloro-2-Fluorobenzeneacetic Acid Synonym
- Benzeneacetic acid, 3-chloro-2-fluoro- Synonym
- 3-Chloro-2-fluorobenzeneacetic acid Synonym
- 3-Chloro-2-fluorophenylacetic acid Synonym
- 2-(3-Chloro-2-fluorophenyl)acetic acid Synonym
- (2-Fluoro-3-chlorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.58 g/mol | CAS Common Chemistry |
| 188.58499999999995 g/mol | RDKit | |
| 188.585 g/mol | RDKit | |
| 188.582 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LBGHWXGWKTZILK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1062000000000003 | RDKit |
| 2.1062 | RDKit | |
| 2.02 | chempirical lib | |
| Molar Refractivity | 42.74980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 188.004035332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 188.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClFO2.
