Basic information
- CAS
329-15-7- Standard SMILES
O=C(Cl)c1ccc(C(F)(F)F)cc1- InChIKey
OXZYBOLWRXENKT-UHFFFAOYSA-N- Molecular formula
- C8H4ClF3O
- Average molar mass
- 208.56 g/mol
- Monoisotopic mass
- 207.99027709
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)benzoyl chloride
- IUPAC
- 4-(trifluoromethyl)benzoyl chloride
- English name
- alpha,alpha,alpha-Trifluoro-o-toluoyl chloride
- Molecular formula
- C8H4ClF3O
- Molecular weight
- 208.57
Names & synonyms
4-(Trifluoromethyl)benzoyl chloride329-15-7p-(Trifluoromethyl)benzoyl chlorideBenzoyl chloride, 4-(trifluoromethyl)-p-Trifluoromethylbenzoyl chloride4-trifluoromethylbenzoyl chlorideEINECS 206-342-9NSC 88292DTXSID6059817OXZYBOLWRXENKT-UHFFFAOYSA-RefChem:97589DTXCID2038603
Show more names
SKL744PTF-BOCSKL1276RSYY（Avanafil)-60TIMTEC-BB SBB003467α,α,α-Trifluor-p-toluoylchlorid4-(TRIFLUOROMETHYL)BENZOYL CHLα,α,α-Trifluoro-o-toluoylchloride
InChI=1/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4HOXZYBOLWRXENKT-UHFFFAOYSA-N4-(Trifluoromethyl)benzoylchloridealpha,alpha,alpha-Trifluoro-p-toluoyl chlorideMFCD00000694p-Trifluoromethyl benzoic acid chloride4-Trifluoromethyl-benzoyl chlorideNSC-88292
Database identifiers
- CAS
329-15-7- PubChem CID
- 67607
- DTXSID
DTXSID6059817- UNII
- ZHG77DS3BT
- EC Number
- 206-342-9
- Nikkaji
- J193.755C
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- -3 °C · -3°C
- Boiling point
- 188 · 188-190 °C(lit.)
- Density
- 1.404 g/mL · 1.404 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.476(lit.)
- Flash point
- 173 °F · 173 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Liquid
- Specific Gravity
- 1.404 · 1.404
- color
- Clear colorless to yellow
- Water Solubility
- decomposes
- Sensitive
- Lachrymatory
- BRN
- 391282 · 391282
- InChI
- 1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
- InChIKey
- OXZYBOLWRXENKT-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc(cc1)C(Cl)=O
- CAS DataBase Reference
- 329 · 329-15-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · 4-(Trifluoromethyl)benzoyl chloride(329-15-7)
- EPA Substance Registry System
- 4 · Benzoyl chloride, 4-(trifluoromethyl)- (329-15-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-29
- Safety Statements
- 26 · 26-36/37/39-45-8
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 10 · 10-19-21
- Hazard Note
- Corrosive/Lachrymatory
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 10-19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 34-29
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-36/37/39-45-8
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 4-(trifluoromethyl)-: INACTIVE
Applications
Uses4-(Trifluoromethyl)benzoyl chloride is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.
General Description4-(Trifluoromethyl)benzoyl chloride undergoes microwave-promoted Suzuki-type coupling reaction with phenylboronic acid to yield 4-(trifluoromethyl)benzophenone.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
325 records
Compound notes
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