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Molecule
3-Chloro-4-Hydroxyphenylacetic Acid
CAS: 33697-81-3 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33697-81-3
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
33697-81-3
SMILES
O=C(O)Cc1ccc(O)c(Cl)c1
InChI Key
IYTUKSIOQKTZEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
Names and Synonyms
- 3-Chloro-4-Hydroxyphenylacetic Acid Synonym
- Benzeneacetic acid, 3-chloro-4-hydroxy- Synonym
- Acetic acid, (3-chloro-4-hydroxyphenyl)- Synonym
- 3-Chloro-4-hydroxybenzeneacetic acid Synonym
- 3-Chloro-4-hydroxyphenylacetic acid Synonym
- 4-Hydroxy-3-chlorophenylacetic acid Synonym
- 2-(3-Chloro-4-hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/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=IYTUKSIOQKTZEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-hydroxyphenylacetic 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 | 1.6727 | RDKit |
| Molar Refractivity | 44.456600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 g/mol | RDKit |
| Boiling Point | 140-160 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
