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Molecule
Methyl O-Benzoylbenzoate
CAS: 606-28-0 · C15H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 606-28-0
- Molecular Formula
- C15H12O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
606-28-0
SMILES
COC(=O)c1ccccc1C(=O)c1ccccc1
InChI Key
NQSMEZJWJJVYOI-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
Names and Synonyms
- Methyl O-Benzoylbenzoate Synonym
- Benzoic acid, 2-benzoyl-, methyl ester Synonym
- Benzoic acid, o-benzoyl-, methyl ester Synonym
- o-(Methoxycarbonyl)benzophenone Synonym
- Methyl o-benzoylbenzoate Synonym
- Methyl 2-benzoylbenzoate Synonym
- Speedcure MBB Synonym
- NSC 3797 Synonym
- Initiator 1056 Synonym
- OBM 100 Synonym
- Daitocure OB Synonym
- OMBB Synonym
- Runtecure 1056 Synonym
- SB-PI 711 Synonym
- 2-Benzoylbenzoic acid methyl ester Synonym
- Genocure MBB Synonym
- Omnirad OMBB Synonym
- Photoinitiator MOBB Synonym
- PI MBB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.25799999999998 g/mol | RDKit | |
| 240.258 g/mol | RDKit | |
| Boiling Point | 351 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQSMEZJWJJVYOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Methyl o-benzoylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.704200000000001 | RDKit |
| 2.7042 | RDKit | |
| Molar Refractivity | 67.65600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 240.078644244 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 |
|---|
200 ppm
180
160
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40
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 = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O3.
