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Molecule
4-Bromo-2-Methylphenyl Isocyanate
CAS: 1591-98-6 · C8H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1591-98-6
- Molecular Formula
- C8H6BrNO
- Molecular Mass
- 212.05 g/mol
Identifiers
CAS Registry Number
1591-98-6
SMILES
Cc1cc(Br)ccc1N=C=O
InChI Key
NXAYRHQYINQHRF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
Names and Synonyms
- 4-Bromo-2-Methylphenyl Isocyanate Synonym
- Benzene, 4-bromo-1-isocyanato-2-methyl- Synonym
- Isocyanic acid, 4-bromo-o-tolyl ester Synonym
- 4-Bromo-1-isocyanato-2-methylbenzene Synonym
- 4-Bromo-2-methylphenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.05 g/mol | CAS Common Chemistry |
| 212.04600000000002 g/mol | RDKit | |
| 212.046 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXAYRHQYINQHRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-methylphenyl isocyanate | 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 | 29.43 Ų | RDKit |
| LogP | 2.724820000000001 | RDKit |
| 2.7248 | RDKit | |
| Molar Refractivity | 46.66050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 210.963275912 g/mol | RDKit |
| Boiling Point | 78 °C @ 1 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 = 212.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO.
