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Molecule
4-Chloro-3-Methoxybenzaldehyde
CAS: 13726-16-4 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13726-16-4
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
13726-16-4
SMILES
COc1cc(C=O)ccc1Cl
InChI Key
BZCOHGUBYSDFET-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
Names and Synonyms
- 4-Chloro-3-Methoxybenzaldehyde Synonym
- Benzaldehyde, 4-chloro-3-methoxy- Synonym
- m-Anisaldehyde, 4-chloro- Synonym
- 4-Chloro-3-methoxybenzaldehyde Synonym
- 3-Methoxy-4-chlorobenzaldehyde Synonym
- 4-Chloro-3-methoxylbenzaldehyde 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 | |
| Canonical SMILES | O=CC1=CC=C(Cl)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZCOHGUBYSDFET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-methoxybenzaldehyde | 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 | 2.1611000000000002 | RDKit |
| 2.1611 | RDKit | |
| Molar Refractivity | 43.391500000000015 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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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
