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3′-Hydroxyphenylacetic Acid
CAS: 621-37-4 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-37-4
Molecular Formula:
C8H8O3
Molecular Weight:
152.149 g/mol
Names and Synonyms:
3′-Hydroxyphenylacetic Acid
Benzeneacetic acid, 3-hydroxy-
Acetic acid, (m-hydroxyphenyl)-
3-Hydroxybenzeneacetic acid
(3-Hydroxyphenyl)acetic acid
(m-Hydroxyphenyl)acetic acid
2-(3-Hydroxyphenyl)acetic acid
NSC 14360
3′-Hydroxyphenylacetic acid
2-(3′-Hydroxyphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cccc(O)c1
InChI:
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 190 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)CC=1C=CC=C(O)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 132 °C | Legacy Database | |
| cas-name | 3′-Hydroxyphenylacetic acid | Legacy Database | |
| LogP | 1.0193 | RDKit | |
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.44660000000002 | RDKit |
