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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
Names and Synonyms:
4-(1-Phenylethyl)-1,3-Benzenediol
1,3-Benzenediol, 4-(1-phenylethyl)-
Resorcinol, 4-(α-methylbenzyl)-
4-(1-Phenylethyl)-1,3-benzenediol
4-(α-Methylbenzyl)resorcinol
4-(1-Phenylethyl)resorcinol
4-(1-Phenylethyl)resorcin
4-(1-Phenylethyl)benzene-1,3-diol
SymWhite 377
Identifiers:
SMILES:
CC(c1ccccc1)c1ccc(O)cc1O
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
Key Properties
Boiling Point
243-244 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
79 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 214.26 g/mol | CAS Common Chemistry |
| 214.26399999999998 g/mol | RDKit | |
| 214.099379688 g/mol | RDKit | |
| Boiling Point | 243-244 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 63.73060000000004 | RDKit |
