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Methyl 4-Chlorobenzoate
CAS: 1126-46-1 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-46-1
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.59 g/mol
Names and Synonyms:
Methyl 4-Chlorobenzoate
Benzoic acid, 4-chloro-, methyl ester
Benzoic acid, p-chloro-, methyl ester
Methyl p-chlorobenzoate
Methyl 4-chlorobenzoate
p-Chlorobenzoic acid methyl ester
4-Chlorobenzoic acid methyl ester
4-Carbomethoxyphenyl chloride
NSC 8366
4-(Methoxycarbonyl)chlorobenzene
5-Chloro-2-benzoic acid methyl ester
4-Chlorophenylcarboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
Key Properties
Boiling Point
113-115 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
43.5 °C
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 | |
| Boiling Point | 113-115 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXNFVVDCCWUUKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43.5 °C | CAS Common Chemistry |
| Name | Methyl 4-chlorobenzoate | 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 | 26.3 Ų | RDKit |
| LogP | 2.1266 | RDKit |
| Molar Refractivity | 42.79150000000002 | RDKit |
