Back to Search
4-Methoxyphenyl Carbonochloridate
CAS: 7693-41-6 | C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7693-41-6
Molecular Formula:
C8H7ClO3
Molecular Mass:
186.59 g/mol
Names and Synonyms:
4-Methoxyphenyl Carbonochloridate
Carbonochloridic acid, 4-methoxyphenyl ester
Formic acid, chloro-, p-methoxyphenyl ester
Phenol, p-methoxy-, chloroformate
4-Methoxyphenyl carbonochloridate
p-Methoxyphenyl chloroformate
4-Methoxyphenyl chloroformate
p-Methoxyphenoxycarbonyl chloride
p-Methoxyphenol chloroformate
4-Methoxyohenyl chloroformate
Identifiers:
SMILES:
COc1ccc(OC(=O)Cl)cc1
InChI:
InChI=1S/C8H7ClO3/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5H,1H3
Key Properties
Boiling Point
74 °C @ Press: 3 Torr
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 | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.008371764 g/mol | RDKit | |
| Boiling Point | 74 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.871000000000016 | RDKit |
