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Molecule
Methyl 4-(Chlorocarbonyl)Benzoate
CAS: 7377-26-6 · C9H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7377-26-6
- Molecular Formula
- C9H7ClO3
- Molecular Mass
- 198.61 g/mol
Identifiers
CAS Registry Number
7377-26-6
SMILES
COC(=O)c1ccc(C(=O)Cl)cc1
InChI Key
CVXXHXPNTZBZEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
Names and Synonyms
- Methyl 4-(Chlorocarbonyl)Benzoate Synonym
- Benzoic acid, 4-(chlorocarbonyl)-, methyl ester Synonym
- Benzoic acid, p-(chloroformyl)-, methyl ester Synonym
- p-(Carbomethoxy)benzoyl chloride Synonym
- 4-(Carbomethoxy)benzoyl chloride Synonym
- Terephthaloyl chloride methyl ester Synonym
- p-(Methoxycarbonyl)benzoyl chloride Synonym
- Methyl 4-(chlorocarbonyl)benzoate Synonym
- 4-(Methoxycarbonyl)benzoyl chloride Synonym
- Methyl p-(chlorocarbonyl)benzoate Synonym
- Methyl 4-(chloroformyl)benzoate Synonym
- Methyl p-(chloroformyl)benzoate Synonym
- Terephthalic acid chloride monomethyl ester Synonym
- Methyl terephthaloyl chloride Synonym
- Terephthalic acid monomethyl ester chloride Synonym
- Methyl terephthalyl chloride Synonym
- Monomethyl terephthaloyl chloride Synonym
- Methyl terephthalic chloride Synonym
- Monomethyl terephthalate acid chloride Synonym
- 1-(Chloroformyl)-4-(methoxycarbonyl)benzene Synonym
- Methyl 4-carboxybenzoyl chloride Synonym
- 4-Chlorocarbonylbenzoic acid methyl ester Synonym
- Methyl 4-(chlorocarbonyl)benzote Synonym
- Methyl 4-(carbonochloridoyl)benzoate Synonym
- 4-(Chloroformyl)benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.61 g/mol | CAS Common Chemistry |
| 198.605 g/mol | RDKit | |
| 198.602 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.8522 | RDKit |
| Molar Refractivity | 47.96500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 198.008371764 g/mol | RDKit |
| Boiling Point | 135-170 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 198.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO3.
