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Molecule
1-Naphthyl Isothiocyanate
CAS: 551-06-4 · C11H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 551-06-4
- Molecular Formula
- C11H7NS
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
551-06-4
SMILES
S=C=Nc1cccc2ccccc12
InChI Key
JBDOSUUXMYMWQH-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
Names and Synonyms
- 1-Naphthyl Isothiocyanate Systematic Name
- α-Naphthyl isothiocyanate Synonym
- ANI Synonym
- ANIT Synonym
- Naphthalene, 1-isothiocyanato- Synonym
- Isothiocyanic acid, 1-naphthyl ester Synonym
- 1-Isothiocyanatonaphthalene Synonym
- 1-Naphthyl isothiocyanate Synonym
- NSC 89741 Synonym
- Naphthalen-1-yl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.251 g/mol | RDKit | |
| 185.244 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Naphthyl_isothiocyanate | 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 |
| 3.5741 | RDKit | |
| Molar Refractivity | 58.63400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.029920224 g/mol | RDKit |
| Boiling Point | 190 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 185.25 g/mol. Edit any field — others recompute live.
