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Molecule
Benzyl 4-Hydroxybenzoate
CAS: 94-18-8 · C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-18-8
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
94-18-8
SMILES
O=C(OCc1ccccc1)c1ccc(O)cc1
InChI Key
MOZDKDIOPSPTBH-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
Names and Synonyms
- Benzyl 4-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, phenylmethyl ester Synonym
- Benzoic acid, p-hydroxy-, benzyl ester Synonym
- Benzylparaben Synonym
- Benzyl Parasept Synonym
- Benzyl Tegosept Synonym
- p-Hydroxybenzoic acid benzyl ester Synonym
- Nipabenzyl Synonym
- Parosept Synonym
- Solbrol Z Synonym
- Benzyl 4-hydroxybenzoate Synonym
- Benzyl p-hydroxybenzoate Synonym
- 4-(Benzyloxycarbonyl)phenol Synonym
- POB-BZ Synonym
- 4-Hydroxybenzoic acid benzyl ester Synonym
- NSC 8080 Synonym
- 4-Hydroxybenzoic acid, phenylmethyl ester Synonym
- Benzyl 4-hydroxylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOZDKDIOPSPTBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | Benzyl 4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.749200000000001 | RDKit |
| 2.7492 | RDKit | |
| Molar Refractivity | 63.66830000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
