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Molecule
5,5′-Methylenedisalicylic Acid
CAS: 122-25-8 · C15H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-25-8
- Molecular Formula
- C15H12O6
- Molecular Mass
- 288.26 g/mol
Identifiers
CAS Registry Number
122-25-8
SMILES
O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChI Key
JWQFKVGACKJIAV-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
Names and Synonyms
- 5,5′-Methylenedisalicylic Acid Synonym
- Benzoic acid, 3,3′-methylenebis[6-hydroxy- Synonym
- Salicylic acid, 5,5′-methylenedi- Synonym
- 3,3′-Methylenebis[6-hydroxybenzoic acid] Synonym
- 3,3′-Dicarboxy-4,4′-dihydroxydiphenylmethane Synonym
- 4,4′-Dihydroxydiphenylmethane-3,3′-dicarboxylic acid Synonym
- Methylenebis(salicylic acid) Synonym
- 5,5′-Methylenedisalicylic acid Synonym
- 4,4′-Dihydroxy-3,3′-dicarboxydiphenylmethane Synonym
- 5-(3-Carboxy-4-hydroxybenzyl)salicylic acid Synonym
- 5,5′-Methylenebis(salicylic acid) Synonym
- 2,2′-Dihydroxy-5,5′-methylenedibenzoic acid Synonym
- NSC 622445 Synonym
- NSC 14778 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.26 g/mol | CAS Common Chemistry |
| 288.255 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)CC2=CC=C(O)C(=C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=JWQFKVGACKJIAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243.5 °C | CAS Common Chemistry |
| Name | 5,5′-Methylenedisalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 2.0850000000000004 | RDKit |
| 2.085 | RDKit | |
| Molar Refractivity | 72.93820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 288.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 288.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O6.
