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Molecule
Tris(4-Hydroxyphenyl)Ethane
CAS: 27955-94-8 · C20H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27955-94-8
- Molecular Formula
- C20H18O3
- Molecular Mass
- 306.36 g/mol
Identifiers
CAS Registry Number
27955-94-8
SMILES
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
BRPSWMCDEYMRPE-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3
Names and Synonyms
- Tris(4-Hydroxyphenyl)Ethane Common Name
- Phenol, 4,4′,4′′-ethylidynetris- Synonym
- Phenol, 4,4′,4′′-ethylidynetri- Synonym
- 4,4′,4′′-Ethylidynetris[phenol] Synonym
- 1,1,1-[Tris(p-hydroxyphenyl)]ethane Synonym
- 1,1,1-Tris(4-hydroxyphenyl)ethane Synonym
- Tris(4-hydroxyphenyl)ethane Synonym
- TrisP-HAP Synonym
- 4,4′,4′′-Ethane-1,1,1-triyltriphenol Synonym
- 1,1,1-Tri(4-hydroxyphenyl)ethane Synonym
- BIP-PHAP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.36 g/mol | CAS Common Chemistry |
| 306.36100000000005 g/mol | RDKit | |
| 306.361 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRPSWMCDEYMRPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(4-hydroxyphenyl)ethane | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 4.157700000000002 | RDKit |
| 4.1577 | RDKit | |
| Molar Refractivity | 89.87640000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 306.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 306.36 g/mol. Edit any field — others recompute live.
