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Molecule
4-(Hydroxymethyl)Benzoic Acid
CAS: 3006-96-0 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3006-96-0
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
3006-96-0
SMILES
O=C(O)c1ccc(CO)cc1
InChI Key
WWYFPDXEIFBNKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
Names and Synonyms
- 4-(Hydroxymethyl)Benzoic Acid Synonym
- Benzoic acid, 4-(hydroxymethyl)- Synonym
- p-Toluic acid, α-hydroxy- Synonym
- 4-(Hydroxymethyl)benzoic acid Synonym
- p-(Hydroxymethyl)benzoic acid Synonym
- α-Hydroxy-p-toluic acid Synonym
- p-Carboxybenzyl alcohol Synonym
- 4-Carboxybenzyl alcohol 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 | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WWYFPDXEIFBNKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-(Hydroxymethyl)benzoic 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 | 0.8771 | RDKit |
| 0.88 | chempirical lib | |
| Molar Refractivity | 39.324100000000016 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 |
| Boiling Point | 140-150 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
