Basic information
- Standard SMILES
FC(F)(F)c1ccc(I)cc1- InChIKey
SKGRFPGOGCHDPC-UHFFFAOYSA-N- Molecular formula
- C7H4F3I
- Average molar mass
- 272.01 g/mol
- Monoisotopic mass
- 271.93098279
Names & identifiers
- Preferred name
- Benzene, 1-iodo-4-(trifluoromethyl)-
- IUPAC
- 1-iodo-4-(trifluoromethyl)benzene
- English name
- 4-Iodobenzotrifluoride
- Molecular formula
- C7H4F3I
- Molecular weight
- 272.01
Names & synonyms
4-Iodobenzotrifluoride1-Iodo-4-(trifluoromethyl)benzenep-IodobenzotrifluorideBenzene, 1-iodo-4-(trifluoromethyl)-EINECS 207-234-4SKGRFPGOGCHDPC-UHFFFAOYSA-RefChem:562495InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H455-13-04-(Trifluoromethyl)iodobenzeneMFCD00039398alpha,alpha,alpha-Trifluoro-4-iodotoluene
Show more names
4-IodobenzotrifLBUTTPARK 45\01-804-IodobenztrifluorideIodine benzotrifluorideTrifluorotoluene iodineP-IODO TRIFLUORO TOLUENE
,,-trifluoro-4-iodotoluene4-trifluoromethyl-1-iodobenzene4-(Trifluoromethyl)phenyl iodide4-Iodo-1-(trifluoromethyl)benzene4-iodobenzo trifluoridep-trifluoromethyliodobenzene4-TrifluoromethyliodobenzeneSCHEMBL1616
Database identifiers
- CAS
455-13-0- PubChem CID
- 67993
- DTXSID
DTXSID0060012- UNII
- QM9YCH292P
- EC Number
- 207-234-4
- Nikkaji
- J196.159D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- -8.33 °C · -8.33 °C (lit.)
- Boiling point
- 185 · 185-186 °C/745 mmHg (lit.)
- Density
- 1.851 g/mL · 1.851 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.516(lit.)
- Flash point
- 156 °F · 156 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear pale yellow to yellow or red
- Specific Gravity
- 1.851 · 1.851
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 1944013 · 1944013
- InChI
- 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
- InChIKey
- UDHAWRUAECEBHC-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc(I)cc1
- CAS DataBase Reference
- 455 · 455-13-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0)
- EPA Substance Registry System
- 4 · 4-Iodobenzotrifluoride (455-13-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 1760 · 1760
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29039990 · 29039990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 64 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1760
- hs_code
- 29039990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36-37/39
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-iodo-4-(trifluoromethyl)-: ACTIVE
Applications
Uses4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.
General Description4-Iodobenzotrifluoride undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide. Mechanism of the copper-free Sonogashira cross-coupling reaction of 4-iodobenzotrifluoride with differently para-substituted phenylacetylenes has been investigated.
Preparation methods
PreparationSynthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.
Upstream & downstream products
Upstream raw materials
Downstream products
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