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Molecule
4-Bromo-1-Isothiocyanato-2-Methylbenzene
CAS: 19241-38-4 · C8H6BrNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19241-38-4
- Molecular Formula
- C8H6BrNS
- Molecular Mass
- 228.11 g/mol
Identifiers
CAS Registry Number
19241-38-4
SMILES
Cc1cc(Br)ccc1N=C=S
InChI Key
YASXCQRGYJGIKD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
Names and Synonyms
- 4-Bromo-1-Isothiocyanato-2-Methylbenzene Systematic Name
- Benzene, 4-bromo-1-isothiocyanato-2-methyl- Synonym
- Isothiocyanic acid, 4-bromo-o-tolyl ester Synonym
- 4-Bromo-1-isothiocyanato-2-methylbenzene Synonym
- 4-Bromo-2-methylphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.11 g/mol | CAS Common Chemistry |
| 228.11400000000003 g/mol | RDKit | |
| 228.114 g/mol | RDKit | |
| 228.107 g/mol | chempirical lib | |
| 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 |
| 3.4918 | RDKit | |
| Molar Refractivity | 53.56500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 226.940432292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 228.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNS.
