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Molecule
3-Fluoro-4-Hydroxybenzeneacetic Acid
CAS: 458-09-3 · C8H7FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458-09-3
- Molecular Formula
- C8H7FO3
- Molecular Mass
- 170.14 g/mol
Identifiers
CAS Registry Number
458-09-3
SMILES
O=C(O)Cc1ccc(O)c(F)c1
InChI Key
YRFBZAHYMOSSGX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
Names and Synonyms
- 3-Fluoro-4-Hydroxybenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-fluoro-4-hydroxy- Synonym
- Acetic acid, (3-fluoro-4-hydroxyphenyl)- Synonym
- 3-Fluoro-4-hydroxybenzeneacetic acid Synonym
- Capacin Synonym
- 3-Fluoro-4-hydroxyphenylacetic acid Synonym
- Kapacin Synonym
- Thyreostaticum EBEWE Synonym
- Wiflucin Synonym
- 2-(3-Fluoro-4-hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.139 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(O)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YRFBZAHYMOSSGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-hydroxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.1584 | RDKit |
| 1.17 | chempirical lib | |
| Molar Refractivity | 39.404600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.037922304 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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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.
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MW = 170.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO3.
