Basic information
- Standard SMILES
Oc1ccccc1C(F)(F)F- InChIKey
ZOQOPXVJANRGJZ-UHFFFAOYSA-N- Molecular formula
- C7H5F3O
- Average molar mass
- 162.11 g/mol
- Monoisotopic mass
- 162.02924944
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-cresolMFCD00002222
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
o-(Trifluoromethoxy)phenolo-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-44-30-4o-(Trifluoromethyl)phenoltrifluoromethylphenolEINECS 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
- SMILES
- Oc1ccccc1C(F)(F)F
- CAS DataBase Reference
- 444 · 444-30-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Phenol, 2-(trifluoromethyl)-(444-30-4)
- EPA Substance Registry System
- 2 · 2-(Trifluoromethyl)phenol (444-30-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H302+H312+H332-H315-H318-H335
- Precautionary statements
- 210 · P210-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-41
- Safety Statements
- 26 · 26-36-24/25
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- Ⅱ
- HS Code
- 29081990 · 29081990
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Flam. Sol. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 1 Kg · 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
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
- 29081990
- 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
- Hazard statements
- H228-H302+H312+H332-H315-H318-H335
- Limited Quantities
- 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Sol. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
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
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