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Molecule
Methyl 3-Chloro-4-Hydroxybenzoate
CAS: 3964-57-6 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3964-57-6
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
3964-57-6
SMILES
COC(=O)c1ccc(O)c(Cl)c1
InChI Key
ZSBIMTDWIGWJPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
Names and Synonyms
- Methyl 3-Chloro-4-Hydroxybenzoate Synonym
- Benzoic acid, 3-chloro-4-hydroxy-, methyl ester Synonym
- Methyl 3-chloro-4-hydroxybenzoate Synonym
- 3-Chloro-4-hydroxybenzoic acid methyl ester Synonym
- NSC 210795 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBIMTDWIGWJPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-chloro-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8321999999999998 | RDKit |
| 1.8322 | RDKit | |
| Molar Refractivity | 44.45630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
