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Molecule
4-Methoxyphenyl Carbonochloridate
CAS: 7693-41-6 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7693-41-6
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
7693-41-6
SMILES
COc1ccc(OC(=O)Cl)cc1
InChI Key
CCFSGQKTSBIIHG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5H,1H3
Names and Synonyms
- 4-Methoxyphenyl Carbonochloridate Synonym
- Carbonochloridic acid, 4-methoxyphenyl ester Synonym
- Formic acid, chloro-, p-methoxyphenyl ester Synonym
- Phenol, p-methoxy-, chloroformate Synonym
- 4-Methoxyphenyl carbonochloridate Synonym
- p-Methoxyphenyl chloroformate Synonym
- 4-Methoxyphenyl chloroformate Synonym
- p-Methoxyphenoxycarbonyl chloride Synonym
- p-Methoxyphenol chloroformate Synonym
- 4-Methoxyohenyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCFSGQKTSBIIHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxyphenyl carbonochloridate | 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 | 35.53 Ų | RDKit |
| LogP | 2.4328000000000003 | RDKit |
| 2.4328 | RDKit | |
| Molar Refractivity | 44.871000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 g/mol | RDKit |
| Boiling Point | 74 °C @ 3 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
