2-Trifluoromethylphenol
Basic information
- CAS
444-30-4- Standard SMILES
Oc1ccccc1C(F)(F)F- InChIKey
ZOQOPXVJANRGJZ-UHFFFAOYSA-N- Molecular formula
- C7H5F3O
- Average molar mass
- 162.11 g/mol
- Monoisotopic mass
- 162.02924926
Overview
a vasoconstrictor agent, which inhibits neurogenic oedema by 55.8+-6.5%
Names & identifiers
- Preferred name
- 2-Trifluoromethylphenol
- IUPAC
- 2-(trifluoromethyl)phenol
- English name
- alpha,alpha,alpha-Trifluoro-o-cresol
- Molecular formula
- C7H5F3O
- Molecular weight
- 162.11
Names & synonyms
2-TrifluoromethylphenolTRIMPOHRefChem:5550512-(Trifluoromethyl)phenol444-30-42-Hydroxybenzotrifluorideo-Trifluoromethylphenolalpha,alpha,alpha-Trifluoro-o-cresolo-HydroxybenzotrifluoridePhenol, 2-(trifluoromethyl)-A,A,A-Trifluoro-o-cresolo-(Trifluoromethoxy)phenol
Show more names
alpha,alpha,alpha-Tr0-Trifluoromethylphenolα,α,α-Trifluoro-o-cresolà,à,à-trifluoro-o-cresol?,?,?-trifluoro-o-cresolα,α,α-trifluoro-o-cresol
MFCD00002222trifluoromethylphenolo-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-44-30-4o-(Trifluoromethyl)phenolEINECS 207-148-72-trifluoromethyphenol2-trifluromethylphenol
Database identifiers
- CAS
444-30-4- PubChem CID
- 67958
- DTXSID
DTXSID0074849- ChEMBL
CHEMBL223906- EC Number
- 207-148-7
- Nikkaji
- J27.289B
Properties
Computed structural properties
- XLogP
- 2.8
- 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
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.73
Physicochemical properties
- Melting point
- 45 · 45-46 °C (lit.)
- Boiling point
- 147 · 147-148 °C (lit.)
- Density
- 1.3 · 1.3
- Flash point
- 150 °F · 150 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Crystalline Low Melting Solid
- pka
- 8.95 · 8.95(at 25℃)
- color
- White
- BRN
- 1867917 · 1867917
- Stability
- Stable. Flammable. Incompatible with oxidizing agents, acid chlorides, acid anhydrides.
- InChI
- 1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
- InChIKey
- ZOQOPXVJANRGJZ-UHFFFAOYSA-N
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 43.5% (37 of 85) of reports.
Danger
H228 (47.1%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 1 (47.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 2908199090
- risk_code
- 20/21/22-36/37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- hazard_class
- 8
- Storage Class
- 4.1B - Flammable solid hazardous materials
- packing_group
- Ⅱ
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2-Hydroxybenzotrifluoride was used to investigate the self-aggregation of polyanion-containing cinnamoyl group with diazoresin (DR) to form stable covalent ultrathin film by UV irradiation.
Upstream & downstream products
Downstream products
Related reactions
117 records
Compound notes
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