Basic information
- CAS
771-56-2- Standard SMILES
Cc1c(F)c(F)c(F)c(F)c1F- InChIKey
SXPRVMIZFRCAGC-UHFFFAOYSA-N- Molecular formula
- C7H3F5
- Average molar mass
- 182.09 g/mol
- Monoisotopic mass
- 182.01549091
Names & identifiers
- Preferred name
- Pentafluoromethylbenzene
- IUPAC
- 1,2,3,4,5-pentafluoro-6-methylbenzene
- English name
- 2,3,4,5,6-Pentafluorotoluene
- Molecular formula
- C7H3F5
- Molecular weight
- 182.09
Names & synonyms
2,3,4,5,6-Pentafluorotoluene771-56-2Methylpentafluorobenzene1,2,3,4,5-Pentafluoro-6-methylbenzenePentafluoromethylbenzeneBenzene, pentafluoromethyl-Methyl pentafluorobenzeneToluene, 2,3,4,5,6-pentafluoro-Benzene, 1,2,3,4,5-pentafluoro-6-methyl-YZ42CXN177EINECS 212-233-7NSC 88285
Show more names
pentafluoromethyl-benzenbenzene,pentafluoromethyl-toluene,2,3,4,5,6-pentafluoro-2,3,4,5,6-Pentafluorotoluene99%2,3,4,5,6-Pentafluorotoluene>
NSC-88285DTXSID0061119PENTAFLUORO(METHYL)BENZENERefChem:859812DTXCID6047945Toluene, 2,3,4,5,6-pentafluoro-(8CI)212-233-7Pentafluorotoluene
Database identifiers
- CAS
771-56-2- PubChem CID
- 69869
- DTXSID
DTXSID0061119- UNII
- YZ42CXN177
- EC Number
- 212-233-7
- Nikkaji
- J101.975I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 30 °C · −30 °C(lit.)
- Boiling point
- 117 °C · 117 °C(lit.)
- Density
- 1.439 g/mL · 1.439 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.403(lit.)
- Flash point
- 94 °F · 94 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.439 · 1.439
- Water Solubility
- It is soluble in most common organic solvents and insoluble in water.
- Specific Heat Capacity
- 1.24 J/ · Cp(liquid): 1.24 J/(g·K), at 25℃
- BRN
- 1911885 · 1911885
- Dielectric constant
- 1.93 · 1.9299999999999999
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29039990
- risk_code
- 10-20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 16-26-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,2,3,4,5-pentafluoro-6-methyl-: INACTIVE
Applications
Uses2,3,4,5,6-Pentafluorotoluene, can be used as an organic fluorinated building blocks for chemical synthesis. It is also used as an pharmaceutical intermediate.
General Description2,3,4,5,6-Pentafluorotoluene is obtained by the Friedel Craft′s alkylation of pentafluorobenzene with methyl chloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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