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1-Naphthaleneacetic Acid
CAS: 86-87-3 | C12H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-87-3
Molecular Formula:
C12H10O2
Molecular Weight:
186.21 g/mol
Names and Synonyms:
1-Naphthaleneacetic Acid
N 40
1-Carboxymethylnaphthalene
Dirager
PoMaxa
Fengyousu
Raizon 05
2-(Naphthalen-1-yl)acetic acid
Naphthalen-1-ylacetic acid
Naftal
Stimolante 66f
Germon
NSC 15772
Naphthylacetic acid
N 10
Rhizopon B
Etifix
Rasin
Pomoxon
2-(α-Naphthyl)ethanoic acid
α-Naphthaleneacetic acid
Alman
Vardhak
Agronaa
Biokor
2-(1-Naphthyl)acetic acid
Tre-hold
Rhodofix
1-NAA
Nafusaku
ANU
Naphthaleneacetic acid
Celmone
Phyomone
Fruitofix
Fruitone N
α-NAA
NAA
Planofixe
1-Naphthylacetic acid
Planofix
α-Naphthylacetic acid
1-Naphthaleneacetic acid
Identifiers:
SMILES:
O=C(O)Cc1cccc2ccccc12
InChI:
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 186.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Naphthaleneacetic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CC1=CC=CC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) None | Legacy Database |
| cas-inchi-key | InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134.5-135.5 °C None | Legacy Database |
| cas-name | 1-Naphthaleneacetic acid None | Legacy Database |
| wikipedia-name | 1-Naphthaleneacetic acid None | Legacy Database |
| LogP | 2.4669000000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 186.21 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 186.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 55.287800000000026 | RDKit |
