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Molecule
Resorcinol, Monobenzoate
CAS: 136-36-7 · C13H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136-36-7
- Molecular Formula
- C13H10O3
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
136-36-7
SMILES
O=C(Oc1cccc(O)c1)c1ccccc1
InChI Key
GDESWOTWNNGOMW-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H
Names and Synonyms
- Resorcinol, Monobenzoate Systematic Name
- 1,3-Benzenediol, 1-benzoate Synonym
- Resorcinol, monobenzoate Synonym
- 1,3-Benzenediol, monobenzoate Synonym
- Resorcinol, benzoate Synonym
- 3-Hydroxyphenyl benzoate Synonym
- Eastman Inhibitor RMB Synonym
- 1,3-Benzenediol benzoate Synonym
- Seesorb 300 Synonym
- m-Hydroxyphenyl benzoate Synonym
- Eastman RMB Synonym
- RMB Synonym
- 3-Benzoyloxyphenol Synonym
- NSC 4807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=C(O)C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H | CAS Common Chemistry |
| InChI Key | InChIKey=GDESWOTWNNGOMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Resorcinol, monobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.6114000000000006 | RDKit |
| 2.6114 | RDKit | |
| Molar Refractivity | 59.50730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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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 = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O3.
