3,5-Bis(trifluoromethyl)benzoyl chloride
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Basic information
- CAS
785-56-8- Standard SMILES
O=C(Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
WAKMMQSMEDJRRI-UHFFFAOYSA-N- Molecular formula
- C9H3ClF6O
- Average molar mass
- 276.56 g/mol
- Monoisotopic mass
- 275.97766172
Names & identifiers
- Preferred name
- 3,5-Bis(trifluoromethyl)benzoyl chloride
- IUPAC
- 3,5-bis(trifluoromethyl)benzoyl chloride
- English name
- 3,5-Bis(trifluoromethyl)benzoyl chloride
- Molecular formula
- C9H3ClF6O
- Molecular weight
- 276.56
Names & synonyms
3,5-Bis(trifluoromethyl)benzoyl chloride785-56-8Benzoyl chloride, 3,5-bis(trifluoromethyl)-3,5-di(Trifluoromethyl)benzoyl chlorideEINECS 212-322-0WAKMMQSMEDJRRI-UHFFFAOYSA-DTXSID30229126RefChem:91386DTXCID50151617212-322-0InChI=1/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3HWAKMMQSMEDJRRI-UHFFFAOYSA-N
Show more names
MBT-BOCSKL1270TIMTEC-BB SBB006571Benzoyl Chloride, 33,5-BIS(TRIFLUOROMETHYL)BENZOYCHLORIDE3,5-Bis(trifluoromethyl)benzoylchloride98%3,5-Bis(trifluoromethyl)benzoyl chloride,97%
3,5-bis(trifluoromethyl)benzoylchlorideMFCD000003873,5-bis-trifluoromethylbenzoyl chlorideSCHEMBL322157STR04378SBB0065713,5-bis-trifluoromethylbenzoylchloride3,5-bistrifluoromethyl benzoylchloride
Database identifiers
- CAS
785-56-8- PubChem CID
- 101856
- DTXSID
DTXSID30229126- EC Number
- 212-322-0
- Nikkaji
- J193.176H
Properties
Computed structural propertiesFilling in
- XLogP
- 4.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 5 · 5-10C
- Boiling point
- 65 · 65-67 °C (12 mmHg)
- Density
- 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.435(lit.)
- Flash point
- 162 °F · 162 °F
- storage temp.
- Store at room temperature, keep dry and cool
- form
- Liquid
- Specific Gravity
- 1.526 · 1.526 (20/4℃)
- color
- Clear colorless to very slightly yellow
- Sensitive
- Moisture Sensitive
- BRN
- 2593440 · 2593440
- InChI
- 1S/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3H
- InChIKey
- WAKMMQSMEDJRRI-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(Cl)=O
- CAS DataBase Reference
- 785 · 785-56-8(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
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 47 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- F
- 10-19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163990
- risk_code
- 34-37-36
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-27
- 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)
Chemistry & industry
Applications
Uses3,5-Bis(trifluoromethyl)benzoyl chloride was used in the quantitative and selective assay for the measurement of low levels of clonidine in human plasma.
Upstream & downstream products
Downstream products
Related reactions
196 records
Compound notes
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