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Molecule
3-Chloro-4-Hydroxy-5-Methoxybenzoic Acid
CAS: 62936-23-6 · C8H7ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62936-23-6
- Molecular Formula
- C8H7ClO4
- Molecular Mass
- 202.59 g/mol
Identifiers
CAS Registry Number
62936-23-6
SMILES
COc1cc(C(=O)O)cc(Cl)c1O
InChI Key
XBRYEHVBBMSSCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
Names and Synonyms
- 3-Chloro-4-Hydroxy-5-Methoxybenzoic Acid Synonym
- Benzoic acid, 3-chloro-4-hydroxy-5-methoxy- Synonym
- Vanillic acid, 5-chloro- Synonym
- 3-Chloro-4-hydroxy-5-methoxybenzoic acid Synonym
- 5-Chlorovanillic acid Synonym
- NSC 45930 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.59 g/mol | CAS Common Chemistry |
| 202.593 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XBRYEHVBBMSSCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-245 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-hydroxy-5-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.7524000000000002 | RDKit |
| 1.7524 | RDKit | |
| Molar Refractivity | 46.62810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 202.003286384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 202.59 g/mol. Edit any field — others recompute live.
