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4-(Benzyloxy)Benzoic Acid
CAS: 1486-51-7 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1486-51-7
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
4-(Benzyloxy)Benzoic Acid
Benzoic acid, 4-(phenylmethoxy)-
Benzoic acid, p-(benzyloxy)-
4-(Phenylmethoxy)benzoic acid
p-(Benzyloxy)benzoic acid
BRL 14280
4-(Benzyloxy)benzoic acid
NSC 16633
Identifiers:
SMILES:
O=C(O)c1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
Key Properties
Melting Point
187 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AQSCHALQLXXKKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 4-(Benzyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.963800000000001 | RDKit |
| Molar Refractivity | 64.17530000000002 | RDKit |
