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Molecule
Naphtholphthalein
CAS: 596-01-0 · C28H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 596-01-0
- Molecular Formula
- C28H18O4
- Molecular Mass
- 418.45 g/mol
Identifiers
CAS Registry Number
596-01-0
SMILES
O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
InChI Key
HQHBAGKIEAOSNM-UHFFFAOYSA-N
InChI
InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
Names and Synonyms
- Naphtholphthalein Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-1-naphthalenyl)- Synonym
- Phthalide, 3,3-bis(4-hydroxy-1-naphthyl)- Synonym
- 1,1′-Naphthol-4,4′-phthalein Synonym
- 3,3-Bis(4-hydroxy-1-naphthalenyl)-1(3H)-isobenzofuranone Synonym
- α-Naphtholphthalein Synonym
- Di-p-α-Naphtholphthalide Synonym
- p-α-Naphtholphthalein Synonym
- 1-Naphtholphthalein Synonym
- 3,3-Bis(4-hydroxy-1-naphthyl)-1,3-dihydroisobenzofuran-1-one Synonym
- Naphtholphthalein blue Synonym
- 3,3-Bis(4-hydroxy-1-naphthyl)phthalide Synonym
- 3,3-Bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.45 g/mol | CAS Common Chemistry |
| 418.4480000000001 g/mol | RDKit | |
| 418.448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphtholphthalein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=2C=CC=CC12)(C3=CC=C(O)C=4C=CC=CC43)C5=CC=C(O)C=6C=CC=CC65 | CAS Common Chemistry |
| InChI | InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H | CAS Common Chemistry |
| InChI Key | InChIKey=HQHBAGKIEAOSNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | α-Naphtholphthalein | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 5.866500000000006 | RDKit |
| 5.8665 | RDKit | |
| Molar Refractivity | 122.96509999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0357 | RDKit |
| Exact Mass | 418.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 418.45 g/mol. Edit any field — others recompute live.
