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4-Bromo-1-Isothiocyanato-2-Methylbenzene
CAS: 19241-38-4 | C8H6BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19241-38-4
Molecular Formula:
C8H6BrNS
Molecular Mass:
228.11 g/mol
Names and Synonyms:
4-Bromo-1-Isothiocyanato-2-Methylbenzene
Benzene, 4-bromo-1-isothiocyanato-2-methyl-
Isothiocyanic acid, 4-bromo-o-tolyl ester
4-Bromo-1-isothiocyanato-2-methylbenzene
4-Bromo-2-methylphenyl isothiocyanate
Identifiers:
SMILES:
Cc1cc(Br)ccc1N=C=S
InChI:
InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
Key Properties
Melting Point
50-51 °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 | 228.11 g/mol | CAS Common Chemistry |
| 228.11400000000003 g/mol | RDKit | |
| 226.940432292 g/mol | RDKit | |
| Canonical SMILES | S=C=NC1=CC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YASXCQRGYJGIKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | 4-Bromo-1-isothiocyanato-2-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.4918200000000015 | RDKit |
| Molar Refractivity | 53.56500000000001 | RDKit |
