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Molecule
4-(1-Phenylethyl)-1,3-Benzenediol
CAS: 85-27-8 · C14H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-27-8
- Molecular Formula
- C14H14O2
- Molecular Mass
- 214.26 g/mol
Identifiers
CAS Registry Number
85-27-8
SMILES
CC(c1ccccc1)c1ccc(O)cc1O
InChI Key
PQSXNIMHIHYFEE-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3
Names and Synonyms
- 4-(1-Phenylethyl)-1,3-Benzenediol Systematic Name
- 1,3-Benzenediol, 4-(1-phenylethyl)- Synonym
- Resorcinol, 4-(α-methylbenzyl)- Synonym
- 4-(1-Phenylethyl)-1,3-benzenediol Synonym
- 4-(α-Methylbenzyl)resorcinol Synonym
- 4-(1-Phenylethyl)resorcinol Synonym
- 4-(1-Phenylethyl)resorcin Synonym
- 4-(1-Phenylethyl)benzene-1,3-diol Synonym
- SymWhite 377 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.26 g/mol | CAS Common Chemistry |
| 214.26399999999998 g/mol | RDKit | |
| 214.264 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C(O)=C1)C(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQSXNIMHIHYFEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 4-(1-Phenylethyl)-1,3-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.2496000000000014 | RDKit |
| 3.2496 | RDKit | |
| Molar Refractivity | 63.73060000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.099379688 g/mol | RDKit |
| Boiling Point | 243-244 °C @ 12 Torr | CAS Common Chemistry |
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
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140
120
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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.
External Resources
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MW = 214.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O2.
