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Methyl 4-(Chlorocarbonyl)Benzoate
CAS: 7377-26-6 | C9H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7377-26-6
Molecular Formula:
C9H7ClO3
Molecular Mass:
198.61 g/mol
Names and Synonyms:
Methyl 4-(Chlorocarbonyl)Benzoate
Benzoic acid, 4-(chlorocarbonyl)-, methyl ester
Benzoic acid, p-(chloroformyl)-, methyl ester
p-(Carbomethoxy)benzoyl chloride
4-(Carbomethoxy)benzoyl chloride
Terephthaloyl chloride methyl ester
p-(Methoxycarbonyl)benzoyl chloride
Methyl 4-(chlorocarbonyl)benzoate
4-(Methoxycarbonyl)benzoyl chloride
Methyl p-(chlorocarbonyl)benzoate
Methyl 4-(chloroformyl)benzoate
Methyl p-(chloroformyl)benzoate
Terephthalic acid chloride monomethyl ester
Methyl terephthaloyl chloride
Terephthalic acid monomethyl ester chloride
Methyl terephthalyl chloride
Monomethyl terephthaloyl chloride
Methyl terephthalic chloride
Monomethyl terephthalate acid chloride
1-(Chloroformyl)-4-(methoxycarbonyl)benzene
Methyl 4-carboxybenzoyl chloride
4-Chlorocarbonylbenzoic acid methyl ester
Methyl 4-(chlorocarbonyl)benzote
Methyl 4-(carbonochloridoyl)benzoate
4-(Chloroformyl)benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
Key Properties
Boiling Point
135-170 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
130 °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 | 198.61 g/mol | CAS Common Chemistry |
| 198.605 g/mol | RDKit | |
| 198.008371764 g/mol | RDKit | |
| Boiling Point | 135-170 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVXXHXPNTZBZEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Methyl 4-(chlorocarbonyl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.8522 | RDKit |
| Molar Refractivity | 47.96500000000002 | RDKit |
