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3-Trifluoromethylphenol(CAS No. 98-17-9)

3-Trifluoromethylphenol C7H5F3O (cas 98-17-9) Molecular Structure

98-17-9 Structure

Identification and Related Records

【Name】
3-Trifluoromethylphenol
【CAS Registry number】
98-17-9
【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
【EINECS(EC#)】
202-645-5
【Molecular Formula】
C7H5F3O (Products with the same molecular formula)
【Molecular Weight】
162.11
【Inchi】
InChI=1/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
【InChIKey】
UGEJOEBBMPOJMT-UHFFFAOYSA-N
【MOL File】
98-17-9.mol

Chemical and Physical Properties

【Appearance】
colorless to light yellow liquid
【Density】
1.333
【Melting Point】
-1.8℃
【Boiling Point】
178-179℃
【Refractive Index】
1.457-1.459
【Flash Point】
73℃
【Water】
insoluble
【Solubilities】
insoluble
【Computed Properties】
Molecular Weight:162.10921 [g/mol]
Molecular Formula:C7H5F3O
XLogP3:3
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:0
Tautomer Count:3
Exact Mass:162.029249
MonoIsotopic Mass:162.029249
Topological Polar Surface Area:20.2
Heavy Atom Count:11
Formal Charge:0
Complexity:132
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R24/25;R34;R37/38;R41
【Safety Statements 】
S26;S36/37/39;S45
【HazardClass】
TOXIC
【Hazard Note】

Irritant

【Safety】

Safety Information of 3-Trifluoromethylphenol (CAS NO.98-17-9):
Hazard Codes: XiIrritant,TToxic
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

【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- .

【Report】

Reported in EPA TSCA Inventory.

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