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Phlorol

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Name

Phlorol

EINECS 201-958-4
CAS No. 90-00-6 Density 1.012 g/cm3
PSA 20.23000 LogP 1.95460
Solubility Insoluble in water. Soluble in ethanol, benzene and ether Melting Point -18 °C(lit.)
Formula C8H10O Boiling Point 204.519 °C at 760 mmHg
Molecular Weight 122.167 Flash Point 78.333 °C
Transport Information UN 3145 8/PG 2 Appearance colourless liquid
Safety 36/37/39-45-26 Risk Codes 22-37/38-41-34-20/21/22
Molecular Structure Molecular Structure of 90-00-6 (2-Ethylphenol) Hazard Symbols HarmfulXn,IrritantXi,CorrosiveC
Synonyms

Phenol,o-ethyl- (8CI);1-Ethyl-2-hydroxybenzene;NSC 10112;Phlorol;o-Ethylphenol;o-Hydroxyethylbenzene;2-Ethylphenol;

Article Data 160

Phlorol Synthetic route

118-93-4

o-hydroxyacetophenone

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With palladium 10% on activated carbon; water; hydrazine hydrate In ethanol at 100℃; for 24h; Reagent/catalyst;99%
With [(C6H6)(PCy3)(CO)RuH]+*BF4−; hydrogen; phenol In 1,4-dioxane; isopropyl alcohol at 130℃; under 1520.1 Torr; for 8h; Temperature; Solvent; Inert atmosphere; Glovebox; Schlenk technique; chemoselective reaction;94%
With hydrogenchloride; amalgamated zinc
271-89-6

1-benzofurane

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With lithium aluminium tetrahydride; iron(III)-acetylacetonate; sodium t-butanolate In toluene at 140℃; for 24h; Temperature; Inert atmosphere;73%
With tert-Amyl alcohol; ethylenediamine In tetrahydrofuran at 0 - 5℃; for 24h; Birch reduction; Inert atmosphere;58%
With potassium carbonate at 200℃;
496-16-2

2,3-Dihydrobenzofuran

A

90-00-6

o-Hydroxyethylbenzene

B

1678-91-7

ethyl-cyclohexane

Conditions
ConditionsYield
With hydrogen In Hexadecane at 250℃; under 22502.3 Torr; for 1h; Reagent/catalyst; Inert atmosphere;A 15.5%
B 24.6%
With hydrogen In Hexadecane at 250℃; under 22801.5 Torr; for 1h; Reagent/catalyst; Autoclave; Overall yield = 67.3 %Chromat.;A 34.2 %Chromat.
B 33.1 %Chromat.
With hydrogen In Hexadecane at 250℃; under 22801.5 Torr; for 1h; Reagent/catalyst; Autoclave; Overall yield = 60.0 %Chromat.;A 29.9 %Chromat.
B 30.1 %Chromat.
109-92-2

ethyl vinyl ether

108-95-2

phenol

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With zinc(II) chloride In 1,4-dioxane at 100℃; for 12h; Schlenk technique;87%
495-78-3

3-(2-hydroxyphenyl)propionic acid

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With water; palladium on activated charcoal at 250℃; under 30002.4 - 37503 Torr; for 14h;77%
271-89-6

1-benzofurane

A

90-00-6

o-Hydroxyethylbenzene

B

496-16-2

2,3-Dihydrobenzofuran

Conditions
ConditionsYield
With 15-crown-5; sodium; isopropyl alcohol In tetrahydrofuran at 0℃; for 0.0833333h; Birch Reduction; chemoselective reaction;A 42%
B 39%
With ethanol; sodium
With ethanol; sodium
With 15-crown-5; sodium In tetrahydrofuran; isopropyl alcohol; mineral oil at 0℃; for 0.0833333h; Inert atmosphere; Overall yield = 75 %; Overall yield = 45 mg;
119-84-6

C6H4(CH2CH2C(O)O)

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With water; palladium on activated charcoal at 250℃; under 30002.4 - 37503 Torr; for 14h;70%
496-16-2

2,3-Dihydrobenzofuran

A

90-00-6

o-Hydroxyethylbenzene

B

100-41-4

ethylbenzene

C

108-95-2

phenol

Conditions
ConditionsYield
With O40PW12(3-)*2.5Cs(1+)*0.5H(1+) In tetralin at 20 - 250℃; under 22502.3 Torr; for 1h; Reagent/catalyst; Inert atmosphere; Autoclave; High pressure; Overall yield = 43.4 %;
271-89-6

1-benzofurane

A

90-00-6

o-Hydroxyethylbenzene

B

496-16-2

2,3-Dihydrobenzofuran

C

34557-54-5

methane

D

124-38-9

carbon dioxide

E

201230-82-2

carbon monoxide

F

1333-74-0

hydrogen

G

108-95-2

phenol

Conditions
ConditionsYield
With 1.0%Pt/Al2O3 In methanol at 220℃; under 760.051 Torr; for 24h; Reagent/catalyst; Temperature; Inert atmosphere;
64042-56-4

O-Ethoxycarbonyl-o-acetylphenol

90-00-6

o-Hydroxyethylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; cerium(III) chloride heptahydrate In ethanol at -5 - 20℃; for 0.666667h;

Phlorol Consensus Reports

Reported in EPA TSCA Inventory.

Phlorol Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD

Phlorol Specification

The Phlorol, with the CAS registry number 90-00-6, is also known as 1-Ethyl-2-hydroxybenzene. It belongs to the product categories of Aromatic Phenols; Phenol & Thiophenol & Mercaptan; Phenoles and thiophenoles; Organic Building Blocks; Oxygen Compounds; Phenols; Alpha sort. Its EINECS number is 201-958-4. This chemical's molecular formula is C8H10O and molecular weight is 122.16. What's more, its systematic name is 2-Ethylphenol. Its classification code is Tumor data. This chemical should be sealed and stored in a cool and dry place. It is used in organic synthesis. It is also used as organic synthesis intermediates and chemical reagent.

Physical properties of Phlorol are: (1)ACD/LogP: 2.473; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.64; (6)ACD/BCF (pH 7.4): 44.59; (7)ACD/KOC (pH 5.5): 527.86; (8)ACD/KOC (pH 7.4): 527.16; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 37.684 cm3; (15)Molar Volume: 120.681 cm3; (16)Polarizability: 14.939×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.012 g/cm3; (19)Flash Point: 78.333 °C; (20)Enthalpy of Vaporization: 45.875 kJ/mol; (21)Boiling Point: 204.519 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to respiratory system and skin. What's more, it has a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: CCc1ccccc1O
(2)Std. InChI: InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
(3)Std. InChIKey: IXQGCWUGDFDQMF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 172mg/kg (172mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.
mouse LD50 oral 600mg/kg (600mg/kg)   Pharmazie. Vol. 30, Pg. 147, 1975.

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