3,4,5-Trifluorophenol

Iupac Name：3,4,5-trifluorophenol

Molecular Weight：148.084

Modify Date.: 2022-11-22 17:55

Introduction: Intermediates of Liquid Crystals 3,4,5-Trifluorophenol Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

1.1 Name: 3,4,5-Trifluorophenol
1.2 Synonyms: 3,4,5-Trifluorphenol Phenol, 3,4,5-trifluoro- Phenol, 3,4,5-trifluoro- (9CI)

1.3 CAS No.: 99627-05-1

1.4 CID: 2777943

1.5 EINECS(EC#): 436-120-9; 619-451-5

1.6 Molecular Formula: C6H3F3O (isomer)

1.7 Inchi: InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H

1.8 InChkey: ZRTWIJKGTUGZJY-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C(=C1F)F)F)O

1.10 Isomers Smiles: C1=C(C=C(C(=C1F)F)F)O

2. Properties

2.1 Density: 1.473

2.1 Melting point: 52-55℃

2.1 Boiling point: 199.7 °C at 760 mmHg

2.1 Refractive index: 1.471

2.1 Flash Point: 199.7 °C at 760 mmHg

2.1 Precise Quality: 148.01400

2.1 PSA: 20.23000

2.1 logP: 1.80950

2.1 Solubility: 104g/l OECD Test Guideline 105

2.2 Appearance: Colorless to pale yellow Crystals or Low Melting Solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powder

2.5 Color/Form: Colorless to pale yellow

2.6 pKa: 8.00±0.23(Predicted)

2.7 Water Solubility: 104g/l OECD Test Guideline 105

3. Use and Manufacturing

3.1 Usage: Intermediates of Liquid Crystals 3,4,5-Trifluorophenol Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Hazard Codes: C; N

4.1 Risk Statements: R22;R34;R51/53

4.1 Safety Statements: S26;S36/37/39;S45;S60

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H301-H314-H411

4.1 RIDADR: UN 3261

4.1 Caution Statement: P280-P301 + P310 + P330-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338-P501

4.1 WGK Germany: 2

4.1 Safety: Hazard Codes:?C,N,Xi
Risk Statements: 22-34-51/53-36/37/38?
R22:Harmful if swallowed.?
R34:Causes burns.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-45-60-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S60:This material and its container must be disposed of as hazardous waste.?
S36:Wear suitable protective clothing.
RIDADR: UN 3261 8/PG 2
WGK Germany: 2
Hazard Note: Irritant
HazardClass: 3
PackingGroup: III

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H314 Causes severe skin burns and eye damage H411 Toxic 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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. 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. P391 Collect spillage.
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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6. Other Information

6.0 Mesh Entry Terms: 3,4,5-trifluorophenol

7. Computational chemical data

Molecular Weight: 148.084g/mol
Molecular Formula: C₆H₃F₃O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 148.01359920
Monoisotopic Mass: 148.01359920
Complexity: 108
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 20.2
Heavy Atom Count: 10
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: AAADcQBgIYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAACASAkAgwBoAAAgCAACBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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