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P-Tolyl Isothiocyanate
CAS: 622-59-3 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-59-3
Molecular Formula:
C8H7NS
Molecular Weight:
149.21800000000002 g/mol
Names and Synonyms:
P-Tolyl Isothiocyanate
Benzene, 1-isothiocyanato-4-methyl-
Isothiocyanic acid, p-tolyl ester
1-Isothiocyanato-4-methylbenzene
p-Tolyl isothiocyanate
4-Methylphenyl isothiocyanate
p-Methylphenyl isothiocyanate
4-Tolyl isothiocyanate
Identifiers:
SMILES:
Cc1ccc(N=C=S)cc1
InChI:
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 149.21800000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 149.029920224 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 12.36 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.7293200000000004 | RDKit |
molecular_mass | 149.22 g/mol | Legacy Database |
cas-boiling-point | 237 °C None | Legacy Database |
cas-canonical-smile | S=C=NC1=CC=C(C=C1)C None | Legacy Database |
cas-inchi | InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=ABQKHKWXTUVKGF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 25-26 °C None | Legacy Database |
cas-name | p-Tolyl isothiocyanate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.86500000000002 | RDKit |