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Molecule
4-Methoxybenzoyl Chloride
CAS: 100-07-2 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-07-2
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
100-07-2
SMILES
COc1ccc(C(=O)Cl)cc1
InChI Key
MXMOTZIXVICDSD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
Names and Synonyms
- 4-Methoxybenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-methoxy- Synonym
- p-Anisoyl chloride Synonym
- 4-Methoxybenzoyl chloride Synonym
- p-Methoxybenzoyl chloride Synonym
- Anisoyl chloride Synonym
- p-Methoxybenzoic acid chloride Synonym
- 4-Methoxybenzoic acid chloride Synonym
- 4-Anisoyl chloride Synonym
- Para-anisoyl chloride Synonym
- NSC 86125 Synonym
- 4-Methoxyphenylchloroform Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.261 g/cm3 @ 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 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
