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Molecule
3-Bromophenyl Isocyanate
CAS: 23138-55-8 · C7H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23138-55-8
- Molecular Formula
- C7H4BrNO
- Molecular Mass
- 198.02 g/mol
Identifiers
CAS Registry Number
23138-55-8
SMILES
O=C=Nc1cccc(Br)c1
InChI Key
VQVBCZQTXSHJGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Names and Synonyms
- 3-Bromophenyl Isocyanate Systematic Name
- Benzene, 1-bromo-3-isocyanato- Synonym
- Isocyanic acid, m-bromophenyl ester Synonym
- 1-Bromo-3-isocyanatobenzene Synonym
- 3-Bromophenyl isocyanate Synonym
- m-Bromophenyl isocyanate Synonym
- 1-Isocyanato-3-bromobenzene Synonym
- 3-Isocyanatobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.01899999999995 g/mol | RDKit | |
| 198.019 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VQVBCZQTXSHJGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromophenyl isocyanate | 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 | 29.43 Ų | RDKit |
| LogP | 2.4164000000000003 | RDKit |
| 2.4164 | RDKit | |
| Molar Refractivity | 41.92350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.947625848 g/mol | RDKit |
| Boiling Point | 73.5 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO.
