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Molecule
Naphthoxyacetic Acid
CAS: 2976-75-2 · C12H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2976-75-2
- Molecular Formula
- C12H10O3
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
2976-75-2
SMILES
O=C(O)COc1cccc2ccccc12
InChI Key
GHRYSOFWKRRLMI-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
Names and Synonyms
- Naphthoxyacetic Acid Synonym
- Acetic acid, 2-(1-naphthalenyloxy)- Synonym
- Acetic acid, (1-naphthyloxy)- Synonym
- Acetic acid, (1-naphthalenyloxy)- Synonym
- Acetic acid, 1-naphthoxy- Synonym
- 2-(1-Naphthalenyloxy)acetic acid Synonym
- α-Naphthoxyacetic acid Synonym
- 1-Naphthoxyacetic acid Synonym
- α-Naphthyloxyacetic acid Synonym
- 1-Naphthyloxyacetic acid Synonym
- 1-Naphthalenyloxyacetic acid Synonym
- 2-(1-Naphthyloxy)acetic acid Synonym
- 2-(1-Naphthoxy)acetic acid Synonym
- Naphthalene 1-carboxymethyl ether Synonym
- NSC 9847 Synonym
- 2-[(Naphthalen-1-yl)oxy]acetic acid Synonym
- Naphthoxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.209 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GHRYSOFWKRRLMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | Naphthoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.3032000000000004 | RDKit |
| 2.3032 | RDKit | |
| Molar Refractivity | 57.07880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 202.06299417999998 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
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MW = 202.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O3.
