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Cas Database |
| Name |
2-Isopropoxyphenol |
EINECS | 225-379-1 |
| CAS No. | 4812-20-8 | Density | 1.047 g/cm3 |
| PSA | 29.46000 | LogP | 2.17940 |
| Solubility | Soluble in water. | Melting Point |
206 - 207oC |
| Formula | C9H12O2 | Boiling Point | 219.7 °C at 760 mmHg |
| Molecular Weight | 152.193 | Flash Point | 87.9 °C |
| Transport Information | N/A | Appearance | clear light yellow to light red-brown liquid |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Phenol,o-isopropoxy- (7CI,8CI);1-Hydroxy-2-isopropoxybenzene;2-IPP;2-Isopropoxyphenol;2-Isopropyloxyphenol;Catechol monoisopropyl ether;o-Isopropoxyphenol;ortho-Isopropoxyphenol; |
Article Data | 20 |
2-Isopropoxyphenol Synthetic route
- 14005-14-2
2,2-dimethyl-1,3-benzodioxole
- 4812-20-8
2-Isopropoxyphenol
| Conditions | Yield |
|---|---|
| With aluminium trichloride; sulfuric acid | 88% |
| With sulfuric acid; diisobutylaluminium hydride In methanol; water; toluene | 72% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 24h; Williamson synthesis; Reflux; | 88% |
| With potassium hydroxide In dimethyl sulfoxide for 0.5h; | 53% |
| With potassium hydroxide In dimethyl sulfoxide at 18℃; for 2h; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol for 21h; Ambient temperature; | 78.5% |
| Conditions | Yield |
|---|---|
| With sodium In N,N,N,N,N,N-hexamethylphosphoric triamide at 100℃; for 2h; | 78% |
| With sodium In N,N,N,N,N,N-hexamethylphosphoric triamide at 100℃; for 2h; Mechanism; | 78% |
| With ammonia; sodium |
- 120-80-9
benzene-1,2-diol
- 75-26-3
isopropyl bromide
A
- 4812-20-8
2-Isopropoxyphenol
B
- 1698-98-2
Brenzcatechindi-isopropylether
| Conditions | Yield |
|---|---|
| With sodium In methanol for 3h; Condensation; Heating; | A 63% B 16% |
- 4812-20-8
2-Isopropoxyphenol
| Conditions | Yield |
|---|---|
| With sodium persulfate; oxygen In acetonitrile at 55℃; for 9h; | 56% |
| Conditions | Yield |
|---|---|
| With sodium di(ethyl)amine In N,N,N,N,N,N-hexamethylphosphoric triamide; benzene for 12h; Product distribution; Heating; other metal amide, other reagent-substrate ratio; | A 48% B 30% |
| With sodium di(ethyl)amine In N,N,N,N,N,N-hexamethylphosphoric triamide; benzene for 12h; Heating; | A 48% B 30% |
| Conditions | Yield |
|---|---|
| With borate buffer; cetyltrimethylammonim bromide In water at 100℃; for 0.00833333h; pH=9.0; Product distribution; Further Variations:; Temperatures; Decomposition; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 20℃; for 0.0833333h; |
2-Isopropoxyphenol Specification
The 2-Isopropoxyphenol, with the CAS registry number 4812-20-8 and EINECS registry number 225-379-1, has the systematic name of 2-(propan-2-yloxy)phenol. It belongs to the following product categories: Aromatic Phenols; Organic Building Blocks; Oxygen Compounds; Phenols. And the molecular formula of the chemical is C9H12O2.
The characteristics of 2-Isopropoxyphenol are as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.86; (6)ACD/BCF (pH 7.4): 21.81; (7)ACD/KOC (pH 5.5): 316.66; (8)ACD/KOC (pH 7.4): 315.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 44.03 cm3; (15)Molar Volume: 145.2 cm3; (16)Polarizability: 17.45×10-24cm3; (17)Surface Tension: 36 dyne/cm; (18)Density: 1.047 g/cm3; (19)Flash Point: 87.9 °C; (20)Enthalpy of Vaporization: 47.46 kJ/mol; (21)Boiling Point: 219.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0798 mmHg at 25°C.
Preparation of 2-Isopropoxyphenol: This chemical can be prepared by 1-isopropoxy-2-methoxy-benzene. This reaction will need reagent Na, and the menstruum hexamethylphosphoric acid triamide. The reaction time is 2 hours with temperature of 100°C, and the yield is about 78%.
Uses of 2-Isopropoxyphenol: It can react with 3-bromo-propyne to produce 1-isopropoxy-2-prop-2-ynyloxy-benzene. The reaction will need reagent K2CO3, and the menstruum dimethylformamide. The reaction time is 2.5 hours with temperature of 50°C, and the yield is about 97%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccccc1O)C(C)C
(2)InChI: InChI=1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
(3)InChIKey: ZNCUUYCDKVNVJH-UHFFFAOYAD
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