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4812-20-8

Basic Information
CAS No.: 4812-20-8
Name: 2-Isopropoxyphenol
Article Data: 20
Molecular Structure:
Molecular Structure of 4812-20-8 (2-Isopropoxyphenol)
Formula: C9H12O2
Molecular Weight: 152.193
Synonyms: Phenol,o-isopropoxy- (7CI,8CI);1-Hydroxy-2-isopropoxybenzene;2-IPP;2-Isopropoxyphenol;2-Isopropyloxyphenol;Catechol monoisopropyl ether;o-Isopropoxyphenol;ortho-Isopropoxyphenol;
EINECS: 225-379-1
Density: 1.047 g/cm3
Melting Point: 206 - 207oC
Boiling Point: 219.7 °C at 760 mmHg
Flash Point: 87.9 °C
Solubility: Soluble in water.
Appearance: clear light yellow to light red-brown liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 29.46000
LogP: 2.17940
Synthetic route
14005-14-2

2,2-dimethyl-1,3-benzodioxole

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
With aluminium trichloride; sulfuric acid88%
With sulfuric acid; diisobutylaluminium hydride In methanol; water; toluene72%
120-80-9

benzene-1,2-diol

75-26-3

isopropyl bromide

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
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;
63635-26-7

2-isopropoxybenzoic acid

75-26-3

isopropyl bromide

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
With potassium hydroxide In methanol for 21h; Ambient temperature;78.5%
2539-21-1

o-methoxyphenyl i-propyl ether

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
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
ConditionsYield
With sodium In methanol for 3h; Condensation; Heating;A 63%
B 16%

(2-isopropoxybenzyl)trimethylsilane

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
With sodium persulfate; oxygen In acetonitrile at 55℃; for 9h;56%
14005-14-2

2,2-dimethyl-1,3-benzodioxole

A

4812-20-8

2-Isopropoxyphenol

B

120-80-9

benzene-1,2-diol

Conditions
ConditionsYield
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%
2539-21-1

o-methoxyphenyl i-propyl ether

7664-41-7

ammonia

sodium

sodium

4812-20-8

2-Isopropoxyphenol

114-26-1

Propoxur

A

124-38-9

carbon dioxide

B

4812-20-8

2-Isopropoxyphenol

C

74-89-5

methylamine

Conditions
ConditionsYield
With borate buffer; cetyltrimethylammonim bromide In water at 100℃; for 0.00833333h; pH=9.0; Product distribution; Further Variations:; Temperatures; Decomposition;
114-26-1

Propoxur

4812-20-8

2-Isopropoxyphenol

Conditions
ConditionsYield
With sodium hydroxide at 20℃; for 0.0833333h;
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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