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Molecule
3-Methoxybenzoyl Chloride
CAS: 1711-05-3 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1711-05-3
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
1711-05-3
SMILES
COc1cccc(C(=O)Cl)c1
InChI Key
RUQIUASLAXJZIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
Names and Synonyms
- 3-Methoxybenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-methoxy- Synonym
- m-Anisoyl chloride Synonym
- 3-Methoxybenzoyl chloride Synonym
- m-Methoxybenzoyl chloride Synonym
- 3-Methoxybenzoic acid chloride Synonym
- 3-Anisoyl chloride Synonym
- m-Anisoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| InChI | InChI=1S/C8H7ClO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUQIUASLAXJZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 170.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
