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5,5′-Methylenedisalicylic Acid
CAS: 122-25-8 | C15H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-25-8
Molecular Formula:
C15H12O6
Molecular Mass:
288.26 g/mol
Names and Synonyms:
5,5′-Methylenedisalicylic Acid
Benzoic acid, 3,3′-methylenebis[6-hydroxy-
Salicylic acid, 5,5′-methylenedi-
3,3′-Methylenebis[6-hydroxybenzoic acid]
3,3′-Dicarboxy-4,4′-dihydroxydiphenylmethane
4,4′-Dihydroxydiphenylmethane-3,3′-dicarboxylic acid
Methylenebis(salicylic acid)
5,5′-Methylenedisalicylic acid
4,4′-Dihydroxy-3,3′-dicarboxydiphenylmethane
5-(3-Carboxy-4-hydroxybenzyl)salicylic acid
5,5′-Methylenebis(salicylic acid)
2,2′-Dihydroxy-5,5′-methylenedibenzoic acid
NSC 622445
NSC 14778
Identifiers:
SMILES:
O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
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)
Key Properties
Melting Point
243.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 288.26 g/mol | CAS Common Chemistry |
| 288.255 g/mol | RDKit | |
| 288.063388104 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 |
| Molar Refractivity | 72.93820000000001 | RDKit |
