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Clorius
CAS: 93-58-3 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-58-3
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
Clorius
NSC 9394
Niobe oil
Methyl Benzoate
Benzoic acid, methyl ester
Methyl benzenecarboxylate
Methyl benzoate
Identifiers:
SMILES:
COC(=O)c1ccccc1
InChI:
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 136.15 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_benzoate | Legacy Database | |
| cas-boiling-point | 198-200 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC)C=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.094 g/cm3 @ Temp: 15 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QPJVMBTYPHYUOC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -12.3 °C | Legacy Database | |
| cas-name | Methyl benzoate | Legacy Database | |
| wikipedia-name | Methyl benzoate | Legacy Database | |
| LogP | 1.4732 | RDKit | |
| Molecular | Molecular Weight | 136.14999999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 136.052429496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 37.781500000000015 | RDKit |
