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3-Bromophenyl Isothiocyanate
CAS: 2131-59-1 | C7H4BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2131-59-1
Molecular Formula:
C7H4BrNS
Molecular Mass:
214.09 g/mol
Names and Synonyms:
3-Bromophenyl Isothiocyanate
Benzene, 1-bromo-3-isothiocyanato-
Isothiocyanic acid, m-bromophenyl ester
1-Bromo-3-isothiocyanatobenzene
m-Bromophenyl isothiocyanate
3-Bromophenyl isothiocyanate
m-Bromophenyl isothiocyanate
Identifiers:
SMILES:
S=C=Nc1cccc(Br)c1
InChI:
InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Key Properties
Boiling Point
256 °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 | 214.09 g/mol | CAS Common Chemistry |
| 214.087 g/mol | RDKit | |
| 212.924782228 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.82800000000002 | RDKit |
