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Molecule
Monobenzyl Phthalate
CAS: 2528-16-7 · C15H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2528-16-7
- Molecular Formula
- C15H12O4
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
2528-16-7
SMILES
O=C(O)c1ccccc1C(=O)OCc1ccccc1
InChI Key
XIKIUQUXDNHBFR-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
Names and Synonyms
- Monobenzyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1-(phenylmethyl) ester Synonym
- Phthalic acid, benzyl ester Synonym
- 1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester Synonym
- Monobenzyl phthalate Synonym
- 2-[(Benzyloxy)carbonyl]benzoic acid Synonym
- Benzyl hydrogen phthalate Synonym
- NSC 402008 Synonym
- 2-Phenylmethoxycarbonylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.25699999999995 g/mol | RDKit | |
| 256.257 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monobenzyl_phthalate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XIKIUQUXDNHBFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105.5 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | Monobenzyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.7418000000000013 | RDKit |
| 2.7418 | RDKit | |
| Molar Refractivity | 68.96280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 256.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 256.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O4.
