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Molecule
3,5-Dihydroxyphenylacetic Acid
CAS: 4670-09-1 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4670-09-1
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
4670-09-1
SMILES
O=C(O)Cc1cc(O)cc(O)c1
InChI Key
IOVOJJDSFSXJQN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
Names and Synonyms
- 3,5-Dihydroxyphenylacetic Acid Systematic Name
- Benzeneacetic acid, 3,5-dihydroxy- Synonym
- Acetic acid, (3,5-dihydroxyphenyl)- Synonym
- 3,5-Dihydroxybenzeneacetic acid Synonym
- 3,5-Dihydroxyphenylacetic acid Synonym
- 2-(3,5-Dihydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IOVOJJDSFSXJQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 3,5-Dihydroxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.7248999999999999 | RDKit |
| 0.7249 | RDKit | |
| Molar Refractivity | 41.11140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 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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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
