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1-Naphthyl Isothiocyanate
CAS: 551-06-4 | C11H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
551-06-4
Molecular Formula:
C11H7NS
Molecular Mass:
185.25 g/mol
Names and Synonyms:
1-Naphthyl Isothiocyanate
α-Naphthyl isothiocyanate
ANI
ANIT
Naphthalene, 1-isothiocyanato-
Isothiocyanic acid, 1-naphthyl ester
1-Isothiocyanatonaphthalene
1-Naphthyl isothiocyanate
NSC 89741
Naphthalen-1-yl isothiocyanate
Identifiers:
SMILES:
S=C=Nc1cccc2ccccc12
InChI:
InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
Key Properties
Boiling Point
190 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
58 °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 | 185.25 g/mol | CAS Common Chemistry |
| 185.251 g/mol | RDKit | |
| 185.029920224 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Naphthyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 190 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=JBDOSUUXMYMWQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 1-Naphthyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.5741000000000014 | RDKit |
| Molar Refractivity | 58.63400000000003 | RDKit |
