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Cas Database |
| Name |
3-Trifluoromethylphenol |
EINECS | 202-645-5 |
| CAS No. | 98-17-9 | Density | 1.335 g/cm3 |
| PSA | 20.23000 | LogP | 2.41100 |
| Solubility | insoluble in water | Melting Point |
-2--1.8 °C(lit.) |
| Formula | C7H5F3O | Boiling Point | 178 °C at 760 mmHg |
| Molecular Weight | 162.111 | Flash Point | 73.9 °C |
| Transport Information | N/A | Appearance | colorless to light yellow liquid |
| Safety | 26-39-45-36/37/39 | Risk Codes | 37/38-41-34-24/25-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, T
|
| Synonyms |
alpha,alpha,alpha-Trifluoro-m-cresol;m-(Trifluoromethyl)phenol;M-trifluoromethylphenol;M-trifluoromethyl phenol;3-hydroxybenzotrifluoride/3-(trifluoromethyl)phenol;3-(Trifluoromethyl) phenol;Trifluorotoluene series;2,3-Difluoro-4-bromophenol;3-Trifluoro Methyl Phenol;α,α,α-trifluoro-m-cresol;3-Trifluoromethyl phenol 99.5% min.;3-hydroxytrifluoromethylbenzene;3-Hydroxybenzotrifluoride; |
Article Data | 78 |
3-Trifluoromethylphenol Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: 3-trifluoromethylaniline With sulfuric acid; sodium nitrite at 5 - 20℃; for 1h; Stage #2: With water Reflux; | 94% |
| With sulfuric acid; sodium nitrite at 12.5 - 88℃; Temperature; Reagent/catalyst; | 93.6% |
| Stage #1: 3-trifluoromethylaniline With sulfuric acid at 83℃; for 1h; Stage #2: With sodium nitrite In water at -3℃; for 1h; Stage #3: With sulfuric acid; copper(II) sulfate In water at 125℃; Temperature; | 92% |
| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydroxide In water; dimethyl sulfoxide at 165℃; for 0.0833333h; Flow reactor; | 90% |
| With copper acetylacetonate; N1-(4-hydroxy-2,6-dimethylphenyl)-N2-(4-hydroxy-3,5-dimethylphenyl)oxalamide; potassium hydroxide In water; dimethyl sulfoxide at 60℃; for 24h; Schlenk technique; Inert atmosphere; | 90% |
| With copper(l) iodide; 8-quinolinol; potassium hydroxide In water; dimethyl sulfoxide; tert-butyl alcohol at 100℃; for 48h; Inert atmosphere; | 88% |
| Conditions | Yield |
|---|---|
| With copper(II) ferrite; water; sodium hydroxide at 40℃; for 24h; Green chemistry; | 96% |
| With oxygen; triethylamine In 2-methyltetrahydrofuran at 20℃; under 760.051 Torr; for 24h; Green chemistry; | 96% |
| With dihydrogen peroxide In water at 20℃; for 0.166667h; Green chemistry; | 92% |
- 98-17-9
3-Trifluoromethylphenol
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; (1,2-dimethoxyethane)dichloronickel(II); water; bis(pinacol)diborane; lithium tert-butoxide In methanol; N,N-dimethyl acetamide at 30℃; for 24h; Schlenk technique; | 67% |
| With 6,6'-dimethyl-2,2'-bipyridine; (1,2-dimethoxyethane)dichloronickel(II); bis(pinacol)diborane; lithium tert-butoxide In methanol; N,N-dimethyl acetamide; water at 30℃; for 24h; Inert atmosphere; Glovebox; Sealed tube; | 67% |
- 98-17-9
3-Trifluoromethylphenol
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; (1,2-dimethoxyethane)dichloronickel(II); water; bis(pinacol)diborane; lithium tert-butoxide In methanol; N,N-dimethyl acetamide at 30℃; for 24h; Schlenk technique; | 63% |
| With 6,6'-dimethyl-2,2'-bipyridine; (1,2-dimethoxyethane)dichloronickel(II); bis(pinacol)diborane; lithium tert-butoxide In methanol; N,N-dimethyl acetamide; water at 30℃; for 24h; Inert atmosphere; Glovebox; Sealed tube; | 63% |
- 70097-64-2
1-(benzyloxy)-3-(trifluoromethyl)benzene
- 98-17-9
3-Trifluoromethylphenol
| Conditions | Yield |
|---|---|
| With 1-n-butyl-3-methylimidazolim bromide at 200 - 220℃; for 0.0833333h; Microwave irradiation; Inert atmosphere; | 98% |
| Conditions | Yield |
|---|---|
| With 2,4,6-trimethyl-pyridine; copper diacetate In N,N-dimethyl acetamide at 0℃; under 760.051 Torr; for 16h; Inert atmosphere; | 60% |
- 1245824-29-6
meta-trifluoromethylphenyl N,N-diethylcarbamate
- 98-17-9
3-Trifluoromethylphenol
| Conditions | Yield |
|---|---|
| With zirconocene dichloride In tetrahydrofuran at 20℃; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| With copper acetylacetonate; N1-(4-hydroxy-2,6-dimethylphenyl)-N2-(4-hydroxy-3,5-dimethylphenyl)oxalamide; water In water; dimethyl sulfoxide at 130℃; for 24h; Schlenk technique; Inert atmosphere; | 93% |
| With 5-(di-tert-butylphosphino)-1′, 3′, 5′-triphenyl-1′H-[1,4′]bipyrazole; tris-(dibenzylideneacetone)dipalladium(0); cesiumhydroxide monohydrate In tetrahydrofuran at 65℃; Inert atmosphere; Glovebox; Sealed tube; | 86% |
| Multi-step reaction with 2 steps 1: 2-methyl-8-hydroxyquinoline copper; sodium hydroxide / methanol / 5 h / 100 - 105 °C / 6000.6 - 7500.75 Torr / Autoclave 2: methanol / 35 - 40 °C / Autoclave View Scheme |
- 74031-45-1
3-trifluoromethyl-2-cyclohexene-1-one
- 98-17-9
3-Trifluoromethylphenol
| Conditions | Yield |
|---|---|
| With tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate); 6,6'-dimethyl-2,2'-bipyridine; sodium anthraquinone-2-sulfonate; oxygen In water; dimethyl sulfoxide at 80℃; under 760.051 Torr; for 12h; | 68% |
3-Trifluoromethylphenol Chemical Properties
Product Name: 3-Trifluoromethylphenol (CAS NO.98-17-9)
Molecular Formula: C7H5F3O
Molecular Weight: 162.11g/mol
Mol File: 98-17-9.mol
EINECS: 202-645-5
Appearance: Clear colourless to light yellow liquid
Melting Point: -2--1.8 °C(lit.)
Boiling point: 178 °C at 760 mmHg
Flash Point: 73.9 °C
Density: 1.335 g/cm3
Refractive index: n20/D 1.458(lit.)
Water Solubility: insoluble
Index of Refraction: 1.457
Molar Refractivity: 33.11 cm3
Molar Volume: 121.3 cm3
Surface Tension: 28.1 dyne/cm
Enthalpy of Vaporization: 43.13 kJ/mol
Vapour Pressure: 0.749 mmHg at 25°C
XLogP3-AA: 3
H-Bond Donor: 1
H-Bond Acceptor: 4
Structure Descriptors of 3-Trifluoromethylphenol (CAS NO.98-17-9):
IUPAC Name: 3-(trifluoromethyl)phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C(F)(F)F
InChI: InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
InChIKey: UGEJOEBBMPOJMT-UHFFFAOYSA-N
Product Categories: Trifluoromethylbenzene serise; Aromatic Phenols
3-Trifluoromethylphenol Uses
3-Trifluoromethylphenol (CAS NO.98-17-9) can be used as pesticides, drugs and dye intermediates.
3-Trifluoromethylphenol Toxicity Data With Reference
| 1. | ivn-rat LD50:57 mg/kg | JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 38 (1949),570. |
3-Trifluoromethylphenol Consensus Reports
Reported in EPA TSCA Inventory.
3-Trifluoromethylphenol Safety Profile
Safety Information of 3-Trifluoromethylphenol (CAS NO.98-17-9):
Hazard Codes: Xi
,T
Risk Statements: 37/38-41-34-24/25-36/37/38
R37/38:Irritating to respiratory system and skin.
R41:Risk of serious damage to the eyes.
R34:Causes burns.
R24:Toxic in contact with skin.
R25 :Toxic if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-39-45-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S39:Wear eye / face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: GP3510000
Hazard Note: Irritant
TSCA: T
HazardClass: TOXIC
3-Trifluoromethylphenol Specification
3-Trifluoromethylphenol , its CAS NO. is 98-17-9, the synonyms are Phenol, 3-(trifluoromethyl)- ; alpha,alpha,alpha-Trifluoro-m-cresol ; m-Cresol, alpha,alpha,alpha-trifluoro- .
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