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Basic information
- CAS
349-58-6- Standard SMILES
Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
ODSXJQYJADZFJX-UHFFFAOYSA-N- Molecular formula
- C8H4F6O
- Average molar mass
- 230.11 g/mol
- Monoisotopic mass
- 230.01663372
Names & identifiers
- Preferred name
- 3,5-Bis(trifluoromethyl)phenol
- IUPAC
- 3,5-bis(trifluoromethyl)phenol
- English name
- 3,5-Bis(trifluoromethyl)phenol
- Molecular formula
- C8H4F6O
- Molecular weight
- 230.11
Names & synonyms
3,5-Bis(trifluoromethyl)phenol349-58-63,5-di(Trifluoromethyl)phenolUF8V4P6RSUalpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylenolODSXJQYJADZFJX-UHFFFAOYSA-NSC-88299DTXSID60188454NSC 882993,5-Xylenol, aplha,aplha,aplha,aplha',aplha',aplha'-hexafluoro-RefChem:91389DTXCID90110945
Show more names
MBT-OHTIMTEC-BB SBB0065993,5-Bis(trifluoromethy3,5-Bis(trifluoromethyl)phenol98%3,5-Bis(trifluoromethyl)phenol >3,5-Bis(trifluoromethyl)phenol,97%
InChI=1/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15HODSXJQYJADZFJX-UHFFFAOYSA-NPhenol, 3,5-bis(trifluoromethyl)-3,5-ditrifluoromethylphenolMFCD00000386EINECS 206-488-3KG-6553,5-bis(trifluoromethyl)-phenol
Database identifiers
- CAS
349-58-6- PubChem CID
- 67680
- DTXSID
DTXSID60188454- ChEMBL
CHEMBL1797960- UNII
- UF8V4P6RSU
- EC Number
- 206-488-3
- Nikkaji
- J193.810J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 20 · 20-21 °C(lit.)
- Boiling point
- 97 °C50 · 97 °C50 mm Hg(lit.)
- Density
- 1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.415(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 7.96 · 7.96±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.511 · 1.511
- BRN
- 2123670 · 2123670
- InChI
- 1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
- InChIKey
- ODSXJQYJADZFJX-UHFFFAOYSA-N
- SMILES
- Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
- CAS DataBase Reference
- 349 · 349-58-6(CAS DataBase Reference)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29081990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses3,5-Bis(trifluoromethyl)phenol (BTMP) has been used as hydrogen donor in synergistic extraction of aluminium (III) and gallium (III) with 2,4-pentanedione in heptane.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
24 records
Compound notes
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