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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
Names and Synonyms:
Methyl O-Benzoylbenzoate
Benzoic acid, 2-benzoyl-, methyl ester
Benzoic acid, o-benzoyl-, methyl ester
o-(Methoxycarbonyl)benzophenone
Methyl o-benzoylbenzoate
Methyl 2-benzoylbenzoate
Speedcure MBB
NSC 3797
Initiator 1056
OBM 100
Daitocure OB
OMBB
Runtecure 1056
SB-PI 711
2-Benzoylbenzoic acid methyl ester
Genocure MBB
Omnirad OMBB
Photoinitiator MOBB
PI MBB
Identifiers:
SMILES:
COC(=O)c1ccccc1C(=O)c1ccccc1
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
Key Properties
Boiling Point
351 °C
CAS Common Chemistry
Melting Point
52 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.25799999999998 g/mol | RDKit | |
| 240.078644244 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 |
| LogP | 2.704200000000001 | RDKit |
| Molar Refractivity | 67.65600000000003 | RDKit |
