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Molecule
4,4′,4′′-Methylidynetris[Phenol]
CAS: 603-44-1 · C19H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 603-44-1
- Molecular Formula
- C19H16O3
- Molecular Mass
- 292.33 g/mol
Identifiers
CAS Registry Number
603-44-1
SMILES
Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChI Key
WFCQTAXSWSWIHS-UHFFFAOYSA-N
InChI
InChI=1S/C19H16O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19-22H
Names and Synonyms
- 4,4′,4′′-Methylidynetris[Phenol] Synonym
- Tris(4-hydroxyphenyl)methane Synonym
- 4,4′,4′′-Methylidynetrisphenol Synonym
- Trisphenol PHBA Synonym
- NSC 75955 Synonym
- Phenol, 4,4′,4′′-methylidynetris- Synonym
- Phenol, 4,4′,4′′-methylidynetri- Synonym
- Leucaurin Synonym
- 4,4′,4′′-Methylidynetris[phenol] Synonym
- Leucoaurin Synonym
- Tris(p-hydroxyphenyl)methane Synonym
- 4,4′,4′′-Trihydroxytriphenylmethane Synonym
- 4,4′,4′′-Trihydroxyphenylmethane Synonym
- BisP-PHBA Synonym
- BIP-PHBZ Synonym
- AV Lite BIP-PHBZ Synonym
- TrisP-M Synonym
- TrisP-PHBA Synonym
- Tri(4-hydroxyphenyl)methane Synonym
- Tris P-PHBA-S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.33 g/mol | CAS Common Chemistry |
| 292.334 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19-22H | CAS Common Chemistry |
| InChI Key | InChIKey=WFCQTAXSWSWIHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | 4,4′,4′′-Methylidynetris[phenol] | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 3.983600000000002 | RDKit |
| 3.9836 | RDKit | |
| Molar Refractivity | 85.26540000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 292.109944372 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.
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MW = 292.33 g/mol. Edit any field — others recompute live.
