3D Mol Similar

3-Trifluoromethylphenol

Iupac Name：3-(trifluoromethyl)phenol

CAS No.: 98-17-9

Molecular Weight：162.10921

Modify Date.: 2022-11-29 05:59

Introduction:

Clear colourless to light yellow liquid

Liquid

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1. Names and Identifiers

: 1.1 Name; 3-Trifluoromethylphenol; 1.2 Synonyms; ,,-Trifluoro-m-cresol 3-(Trifluormethyl)benzolol 3-(TRIFLUOROMETHYL) PHENOL 3-(Trifluoromethyl)phenol 3-(Trifluoromethyl)phenol,α,α,α-Trifluoro-m-cresol, 3-Hydroxybenzotrifluoride 3-(Trifluoromethyl)phenol[3-Hydroxybenzotrifluoride] 3-Hydroxy-alpha,alpha,alpha-trifluorotoluene alpha,alpha,alpha-Trifluoro-m-cresol 3-(Trifluoromethyl)phenol 3-HYDROXYBENZOTRIFLUORID 3-Hydroxybenzotrifluoride 3-Trifluoromethylphe 3-Trifluoromethylpheno 3-trifluoromethyl-phenol 5-Trifluoromethylphenol A,A,A-TRIFLUORO-M-CRESOL alpha,alpha,alpha-Trifluoro-m-cresol EINECS 202-645-5 m-Cresol, α,α,α-trifluoro- META-HYDROXYBENZOTRIFLUORIDE MFCD00002299 m-Hydroxybenzotrifluoride M-TRIFLUOROMETHYLPHENOL m-trifluoromethyl-phenol Phenol, 3- (trifluoromethyl)- Phenol, 3-(trifluoromethyl)- Phenol, m-trifluoromethyl- PHENOL,3-(TRIFLUOROMETHYL) α,α,α-Trifluoro-m-cresol α,α,α-Trifluoro-m-cresol, 3-Hydroxybenzotrifluoride; View all

1.3 CAS No.: 98-17-9

1.4 CID: 7376

1.5 EINECS(EC#): 202-645-5

1.6 Molecular Formula: C7H5F3O (isomer)

1.7 Inchi: InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H

1.8 InChIkey: UGEJOEBBMPOJMT-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC(=C1)O)C(F)(F)F

1.10 Isomers Smiles: C1=CC(=CC(=C1)O)C(F)(F)F

2. Properties

2.1 Density: 1.333

2.1 Melting point: -1.8℃

2.1 Boiling point: 178-179℃

2.1 Refractive index: 1.457-1.459

2.1 Flash Point: 73℃

2.1 Precise Quality: 162.02900

2.1 PSA: 20.23000

2.1 logP: 2.41100

2.1 Appearance: Clear yellow Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Clear colourless to light yellow liquid 3-TrifluoromethylphenolSupplier

2.4 Color/Form: Clear yellow

2.5 pKa: 8.68(at 25℃)

2.6 Water Solubility: H2O: insoluble

2.7 StorageTemp: Inert atmosphere,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: T

3.1 Signal Word: Warning

3.1 Risk Statements: R24/25;R34;R37/38;R41

3.1 Safety Statements: S26;S36/37/39;S45

3.1 Hazard Class: 8

3.1 Hazard Declaration: H315-H319-H335

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 RTECS: GP3510000

3.1 Report: Reported in EPA TSCA Inventory.

3.2 Safety: 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; View all

3.3 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- .

3.4 Toxicity

???

ivn-rat LD50:57?mg/kg

???

JAPMA8 ?? Journal of the American Pharmaceutical Association, Scientific Edition. 38 (1949),570.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H314 Causes severe skin burns and eye damage H332 Harmful if inhaled H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

98-17-9Total: 5 Synthesis Route

98-08-8 98 Suppliers

402-45-9 182 Suppliers

444-30-4 159 Suppliers

98-17-9 307 Suppliers

95-48-7 132 Suppliers

Literatures:
Sol, Veronica M.; Drunen, Michiel A. van; Louw, Robert; Mulder, Peter Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1990 , # 6 p. 937 - 942
Yield: null

98-08-8 98 Suppliers

64-18-6 110 Suppliers

20154-03-4 143 Suppliers

98-17-9 307 Suppliers

132537-44-1

132537-43-0 1 Suppliers

20154-03-4 143 Suppliers

Literatures:
Recueil des Travaux Chimiques des Pays-Bas, , vol. 109, # 12 p. 577 - 582
Yield: null

83164-33-4 137 Suppliers

609-71-2 213 Suppliers

98-17-9 307 Suppliers

367-25-9 279 Suppliers

130191-66-1 1 Suppliers

Literatures:
Bulletin des Societes Chimiques Belges, , vol. 99, # 5 p. 339 - 344
Yield: ~58%

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7. Other Information

7.0 BRN: 2045663

7.1 Chemical Properties: Clear colourless to light yellow liquid

7.2 Uses: 5-Trifluoromethylphenol, is a versatile buidiling block used for the synthesis of various chemical compounds, including pesticides. It can be utilized for the preparation of potassium methyl 1-(substituted phenoxyacetoxy)alkylphosphonatehaving herbicidal activities.

7.3 Uses: 3-(Trifluoromethyl)phenol (3-Hydroxybenzotrifluoride) was used in the preparation of travoprost (antiglaucoma agent).

7.4 Mesh Entry Terms: 3-trifluoromethylphenol

7.5 Production: 1,000,000 - 10,000,000 lb

7.6 Manufacturing Info: Agriculture, forestry, fishing and hunting|Phenol, 3-(trifluoromethyl)-: ACTIVE

8. Computational chemical data

Molecular Weight: 162.10921g/mol
Molecular Formula: C₇H₅F₃O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 162.02924926
Monoisotopic Mass: 162.02924926
Complexity: 132
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgIYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADASAmBAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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