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2-(Phenoxymethyl)Benzoic Acid
CAS: 724-98-1 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
724-98-1
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
2-(Phenoxymethyl)Benzoic Acid
Benzoic acid, 2-(phenoxymethyl)-
o-Toluic acid, α-phenoxy-
2-(Phenoxymethyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1COc1ccccc1
InChI:
InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
Key Properties
Boiling Point
155-158 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
123-124 °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 |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Boiling Point | 155-158 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1COC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YKNORODREYVARM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | 2-(Phenoxymethyl)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 | 2.9638000000000018 | RDKit |
| Molar Refractivity | 64.17530000000002 | RDKit |
