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Molecule
3′-Hydroxyphenylacetic Acid
CAS: 621-37-4 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-37-4
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
621-37-4
SMILES
O=C(O)Cc1cccc(O)c1
InChI Key
FVMDYYGIDFPZAX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Names and Synonyms
- 3′-Hydroxyphenylacetic Acid Synonym
- Benzeneacetic acid, 3-hydroxy- Synonym
- Acetic acid, (m-hydroxyphenyl)- Synonym
- 3-Hydroxybenzeneacetic acid Synonym
- (3-Hydroxyphenyl)acetic acid Synonym
- (m-Hydroxyphenyl)acetic acid Synonym
- 2-(3-Hydroxyphenyl)acetic acid Synonym
- NSC 14360 Synonym
- 3′-Hydroxyphenylacetic acid Synonym
- 2-(3′-Hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 3′-Hydroxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0193 | RDKit |
| Molar Refractivity | 39.44660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
