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Molecule
4-Bromophenyl Isothiocyanate
CAS: 1985-12-2 · C7H4BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1985-12-2
- Molecular Formula
- C7H4BrNS
- Molecular Mass
- 214.09 g/mol
Identifiers
CAS Registry Number
1985-12-2
SMILES
S=C=Nc1ccc(Br)cc1
InChI Key
XQACWEBGSZBLRG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Names and Synonyms
- 4-Bromophenyl Isothiocyanate Systematic Name
- Benzene, 1-bromo-4-isothiocyanato- Synonym
- Isothiocyanic acid, p-bromophenyl ester Synonym
- 1-Bromo-4-isothiocyanatobenzene Synonym
- p-Bromophenyl isothiocyanate Synonym
- 4-Bromophenyl isothiocyanate Synonym
- Bromobenzene-4-isothiocyanate Synonym
- Trichofytocid Synonym
- Trichophytocid Synonym
- NSC 72012 Synonym
- 1-Isothiocyanato-4-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.087 g/mol | RDKit | |
| 214.08 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XQACWEBGSZBLRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 4-Bromophenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.1834000000000007 | RDKit |
| 3.1834 | RDKit | |
| Molar Refractivity | 48.82800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.924782228 g/mol | RDKit |
| Boiling Point | 140 °C @ 13 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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 214.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNS.
