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Molecule
3-Bromophenyl Isothiocyanate
CAS: 2131-59-1 · C7H4BrNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2131-59-1
- Molecular Formula
- C7H4BrNS
- Molecular Mass
- 214.09 g/mol
Identifiers
CAS Registry Number
2131-59-1
SMILES
S=C=Nc1cccc(Br)c1
InChI Key
ZMGMGHNOACSMQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Names and Synonyms
- 3-Bromophenyl Isothiocyanate Synonym
- Benzene, 1-bromo-3-isothiocyanato- Synonym
- Isothiocyanic acid, m-bromophenyl ester Synonym
- 1-Bromo-3-isothiocyanatobenzene Synonym
- m-Bromophenyl isothiocyanate Synonym
- 3-Bromophenyl isothiocyanate Synonym
- m-Bromophenyl isothiocyanate 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 | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZMGMGHNOACSMQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
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 = 214.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNS.
