(Chloromethyl)pentafluorobenzene
Basic information
- CAS
653-35-0- Standard SMILES
Fc1c(F)c(F)c(CCl)c(F)c1F- InChIKey
ZLNVRXFZTPRLIK-UHFFFAOYSA-N- Molecular formula
- C7H2ClF5
- Average molar mass
- 216.53 g/mol
- Monoisotopic mass
- 215.9765186
Names & identifiers
- Preferred name
- (Chloromethyl)pentafluorobenzene
- IUPAC
- 1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene
- English name
- Pentafluorobenzyl chloride
- Molecular formula
- C7H2ClF5
- Molecular weight
- 216.54
Names & synonyms
653-35-02,3,4,5,6-pentafluorobenzyl chloride(Chloromethyl)pentafluorobenzeneJ3AMF5UR8VEINECS 211-501-0DTXSID90215646CHLOROMETHYLPENTAFLUOROBENZENEBENZENE, 1-(CHLOROMETHYL)-2,3,4,5,6-PENTAFLUORO-RefChem:406014DTXCID20138137211-501-0Pentafluorobenzyl chloride
Show more names
Pentafluorobenzylchloride98%Pentafluorobenzyl chloride 98%à-chloro-2,3,4,5,6-pentafluorotoluene2,3,4,5,6-Pentafluorobenzyl chloride 98%alpha-Chloro-2,3,4,5,6-pentafluorotoluene2,3,4,5,6-Pentafluoro-1-(chloromethyl)benzene
1-(Chloromethyl)-2,3,4,5,6-pentafluorobenzene2,3,4,5,6-PentafluorobenzylchlorideMFCD00040864Benzene, (chloromethyl)pentafluoro-.alpha.-Chloro-2,3,4,5,6-pentafluorotolueneUNII-J3AMF5UR8V1-(chloromethyl)-2,3,4,5,6-pentafluoro-benzeneSCHEMBL2074171
Database identifiers
- CAS
653-35-0- PubChem CID
- 69557
- DTXSID
DTXSID90215646- UNII
- J3AMF5UR8V
- EC Number
- 211-501-0
- Nikkaji
- J205.941J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 72 °C · 72 °C
- Density
- 1.59 · 1.59
- refractive index
- 1.443 · 1.443
- Flash point
- 72 °C/22mm · 72°C/22mm
- form
- liquid
- Specific Gravity
- 1.59 · 1.59
- color
- Clear, colourless
- Water Solubility
- Not miscible in water.
- Sensitive
- Lachrymatory
- BRN
- 647807 · 647807
- CAS DataBase Reference
- 653 · 653-35-0(CAS DataBase Reference)
- FDA UNII
- 3 AMF5UR8V · J3AMF5UR8V
- NIST Chemistry Reference
- Benzene, (chloromethyl)pentafluoro-(653-35-0)
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
H227 (14.3%): Combustible liquid [Warning Flammable liquids]
P210, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (14.3%)
Safety data
- ridadr
- 2927
- hs_code
- 2903998090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Lachrymatory
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- packing_group
- II
- Hazard statements
- H302-H312-H314-H318-H332
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Applications
Uses2,3,4,5,6-Pentafluorobenzyl chloride can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting hexafluorobenzene with methyllithium and can be used to prepare 2,3,4,5,6-pentafluorobenzyl cyanide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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