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1,3-Bis(2-Hydroxyethoxy)Benzene
CAS: 102-40-9 | C10H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-40-9
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
102-40-9
SMILES
OCCOc1cccc(OCCO)c1
InChI Key
IAXFZZHBFXRZMT-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c11-4-6-13-9-2-1-3-10(8-9)14-7-5-12/h1-3,8,11-12H,4-7H2
Names and Synonyms
- 1,3-Bis(2-Hydroxyethoxy)Benzene Synonym
- RE 2 Synonym
- m-Di(2-hydroxyethoxy)benzene Synonym
- 1,3-Dihydroxybenzene di(2-hydroxyethyl) ether Synonym
- Ethanol, 2,2′-[1,3-phenylenebis(oxy)]bis- Synonym
- Ethanol, 2,2′-(m-phenylenedioxy)di- Synonym
- 2,2′-[1,3-Phenylenebis(oxy)]bis[ethanol] Synonym
- 2,2′-(m-Phenylenedioxy)diethanol Synonym
- m-Bis(2-hydroxyethoxy)benzene Synonym
- Resorcinol bis(β-hydroxyethyl) ether Synonym
- 1,3-Bis(2-hydroxyethoxy)benzene Synonym
- Resorcinol bis(2-hydroxyethyl) ether Synonym
- O,O-Bis(β-hydroxyethyl)resorcinol Synonym
- HER HP Synonym
- NSC 65613 Synonym
- 1,3-Dihydroxybenzene bis(2-hydroxyethyl) ether Synonym
- 2,2′-[1,3-Phenylenebis(oxy)diethanol Synonym
- HER Synonym
- 1,3-Di(2-hydroxyethoxy)benzene Synonym
- 2-[3-(2-Hydroxyethoxy)phenoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.21799999999996 g/mol | RDKit | |
| 198.218 g/mol | RDKit | |
| Canonical SMILES | OCCOC1=CC=CC(OCCO)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c11-4-6-13-9-2-1-3-10(8-9)14-7-5-12/h1-3,8,11-12H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAXFZZHBFXRZMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 1,3-Bis(2-hydroxyethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 0.4287999999999999 | RDKit |
| 0.4288 | RDKit | |
| Molar Refractivity | 51.603600000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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