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(±)-Naproxen
CAS: 23981-80-8 | C14H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23981-80-8
- Molecular Formula
- C14H14O3
- Molecular Mass
- 230.26 g/mol
Identifiers
CAS Registry Number
23981-80-8
SMILES
COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChI Key
CMWTZPSULFXXJA-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
Names and Synonyms
- (±)-Naproxen Synonym
- 2-Naphthaleneacetic acid, 6-methoxy-α-methyl- Synonym
- 6-Methoxy-α-methyl-2-naphthaleneacetic acid Synonym
- 2-(6-Methoxy-2-naphthyl)propionic acid Synonym
- 6-Methoxy-2-naphthyl-α-methylacetic acid Synonym
- 2-(6-Methoxy-2-naphthyl)propanoic acid Synonym
- α-(6-Methoxy-2-naphthyl)propionic acid Synonym
- (±)-Naproxen Synonym
- DL-2-(6-Methoxy-2-naphthyl)propionic acid Synonym
- (±)-2-(6-Methoxy-2-naphthalenyl)propionic acid Synonym
- DL-Naproxen Synonym
- (±)-6-Methoxy-α-methyl-2-naphthaleneacetic acid Synonym
- (±)-2-(6-Methoxy-2-naphthyl)propionic acid Synonym
- (RS)-Naproxen Synonym
- Racemic naproxen Synonym
- 2-(6-Methoxynaphthalen-2-yl)propionic acid Synonym
- 2-(6-Methoxynaphthalen-2-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.26299999999998 g/mol | RDKit | |
| 230.263 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C2C=C(OC)C=CC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CMWTZPSULFXXJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | (±)-Naproxen | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.036500000000001 | RDKit |
| 3.0365 | RDKit | |
| Molar Refractivity | 66.55080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 230.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C14H14O3.
