3-(Trifluoromethyl)phenol
Completing data — refresh the page later to see the latest
Basic information
- CAS
98-17-9- Standard SMILES
Oc1cccc(C(F)(F)F)c1- InChIKey
UGEJOEBBMPOJMT-UHFFFAOYSA-N- Molecular formula
- C7H5F3O
- Average molar mass
- 162.11 g/mol
- Monoisotopic mass
- 162.02924926
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)phenol
- IUPAC
- 3-(trifluoromethyl)phenol
- English name
- 3-Trifluoromethylphenol
- Molecular formula
- C7H5F3O
- Molecular weight
- 162.11
Names & synonyms
3-(Trifluoromethyl)phenol98-17-93-Trifluoromethylphenol3-Hydroxybenzotrifluoridem-HydroxybenzotrifluoridePhenol, 3-(trifluoromethyl)-NSC-9884R2R9N38UDYDTXSID7052658RefChem:496410DTXCID8031231202-645-5
Show more names
META-HYDROXYBENZOTRIFLUORIDETIMTEC-BB SBB0083293-HydroxybenzotrifL3-Trifluoromethylphe,,-Trifluoro-m-cresolTravoprost Impurity 37Trovoprost impurity 17
alpha,alpha,alpha-Trifluoro-m-cresolm-(Trifluoromethyl)phenola,a,a-trifluoro-m-cresol5-TRIFLUOROMETHYLPHENOLm-trifluoromethylphenolMFCD00002299m-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-NSC 9884
Database identifiers
- CAS
98-17-9- PubChem CID
- 7376
- DTXSID
DTXSID7052658- ChEMBL
CHEMBL57877- ChEBI
CHEBI:195128- UNII
- R2R9N38UDY
- EC Number
- 202-645-5
- Nikkaji
- J21.631C
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
Ionization Efficiency
Negative
2.71
10.5
Agilent 6495
Electrospray ionization
ammonia (10nM)
Collision Cross Section121.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052658]
Physicochemical properties
- Melting point
- 2 · −2-−1.8 °C(lit.)
- Boiling point
- 178 · 178-179 °C(lit.)
- Density
- 1.333 g/mL · 1.333 g/mL at 25 °C(lit.)
- vapor pressure
- 0.56 mm · 0.56 mm Hg ( 40 °C)
- refractive index
- 20 · n20/D 1.458(lit.)
- Flash point
- 165 °F · 165 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- pka
- 8.68 · 8.68(at 25℃)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.
Danger
H301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 124 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 124 reports by companies.；There are 14 notifications provided by 123 of 124 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Phenol, 3-(trifluoromethyl)-
Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3-(trifluoromethyl)-: ACTIVE
Applications
Uses3-Trifluoromethylphenol was used in the preparation of travoprost (antiglaucoma agent).
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-(Trifluoromethyl)phenol is a member of (trifluoromethyl)benzenes.
Related reactions
299 records
Compound notes
Loading…