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4-Methoxybenzoyl Chloride
CAS: 100-07-2 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-07-2
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.59 g/mol
Names and Synonyms:
4-Methoxybenzoyl Chloride
Benzoyl chloride, 4-methoxy-
p-Anisoyl chloride
4-Methoxybenzoyl chloride
p-Methoxybenzoyl chloride
Anisoyl chloride
p-Methoxybenzoic acid chloride
4-Methoxybenzoic acid chloride
4-Anisoyl chloride
Para-anisoyl chloride
NSC 86125
4-Methoxyphenylchloroform
Identifiers:
SMILES:
COc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
262-263 °C
CAS Common Chemistry
Melting Point
24-25 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 170.59 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.261 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 262-263 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXMOTZIXVICDSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-25 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0742 | RDKit |
| Molar Refractivity | 43.177500000000016 | RDKit |
