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Molecule
4-Chloro-2-Isocyanato-1-Methoxybenzene
CAS: 55440-54-5 · C8H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55440-54-5
- Molecular Formula
- C8H6ClNO2
- Molecular Mass
- 183.59 g/mol
Identifiers
CAS Registry Number
55440-54-5
SMILES
COc1ccc(Cl)cc1N=C=O
InChI Key
CDRZZFCLBUGMMB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3
Names and Synonyms
- 4-Chloro-2-Isocyanato-1-Methoxybenzene Systematic Name
- Benzene, 4-chloro-2-isocyanato-1-methoxy- Synonym
- 4-Chloro-2-isocyanato-1-methoxybenzene Synonym
- 5-Chloro-2-methoxyphenyl isocyanate Synonym
- 2-Methoxy-5-chlorophenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.59 g/mol | CAS Common Chemistry |
| 183.594 g/mol | RDKit | |
| 183.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC(Cl)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDRZZFCLBUGMMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-isocyanato-1-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 2.3159 | RDKit |
| Molar Refractivity | 45.78550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 183.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 183.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO2.
