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2-Isopropoxyphenol
CAS: 4812-20-8 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4812-20-8
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999998 g/mol
Names and Synonyms:
2-Isopropoxyphenol
Phenol, 2-(1-methylethoxy)-
Phenol, o-isopropoxy-
2-(1-Methylethoxy)phenol
o-Isopropoxyphenol
2-Isopropoxyphenol
Catechol monoisopropyl ether
2-Isopropyloxyphenol
1-Hydroxy-2-isopropoxybenzene
ortho-Isopropoxyphenol
2-IPP
2-(Propan-2-yloxy)phenol
2-(2-Propoxy)phenol
Identifiers:
SMILES:
CC(C)Oc1ccccc1O
InChI:
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| cas-boiling-point | 100-102 °C | Legacy Database | |
| cas-canonical-smile | OC=1C=CC=CC1OC(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Isopropoxyphenol | Legacy Database | |
| LogP | 2.1794000000000007 | RDKit | |
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.46 Ų | RDKit |
| Molar | Molar Refractivity | 43.870800000000024 | RDKit |
