1-Fluoro-4-(trichloromethyl)benzene
Basic information
- CAS
402-42-6- Standard SMILES
Fc1ccc(C(Cl)(Cl)Cl)cc1- InChIKey
XOJYLEJZALFLLW-UHFFFAOYSA-N- Molecular formula
- C7H4Cl3F
- Average molar mass
- 213.5 g/mol
- Monoisotopic mass
- 211.93626139
Names & identifiers
- Preferred name
- 1-Fluoro-4-(trichloromethyl)benzene
- IUPAC
- 1-fluoro-4-(trichloromethyl)benzene
- English name
- 4-Fluorobenzotrichloride
- Molecular formula
- C7H4Cl3F
- Molecular weight
- 213.46
Names & synonyms
402-42-61-fluoro-4-(trichloromethyl)benzenep-Fluoro-alpha,alpha,alpha-trichlorotolueneDTXSID10193194RefChem:1055484DTXCID20115685206-942-04-FluorobenzotrichlorideBenzene, 1-fluoro-4-(trichloromethyl)-MFCD00018822p-FluorobenzotrichlorideN6PPN85NHB
Show more names
4-Fluorobenzop-Fluorbenzotrichlorid4-Fluorotrichlorotoluene4-Fluorobenzotrichloride99%4-Fluorobenzotrichloride 99%Para Fluoro Benzotrichloride4-fluorotrichloromethylbenzene
NSC-10310NSC10310EINECS 206-942-04-Fluoro benzotrichlorideUNII-N6PPN85NHBSCHEMBL3158793XOJYLEJZALFLLW-UHFFFAOYSA-N4-fluoro-1-(trichloromethyl)benzene
Database identifiers
- CAS
402-42-6- PubChem CID
- 67871
- DTXSID
DTXSID10193194- UNII
- N6PPN85NHB
- EC Number
- 206-942-0
- Nikkaji
- J213.652J
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 124
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 76 C · 76 C
- Density
- 1 · 1,425 g/cm
- refractive index
- 1.534 · 1.534
- storage temp.
- 2 · 2-8°C
- Appearance
- Colorless to light yellow Liquid
- BRN
- 2208417 · 2208417
- InChI
- InChI=1S/C7H4Cl3F/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
- InChIKey
- XOJYLEJZALFLLW-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=C(C(Cl)(Cl)Cl)C=C1
- CAS DataBase Reference
- 402 · 402-42-6(CAS DataBase Reference)
- FDA UNII
- 6 PPN85NHB · N6PPN85NHB
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- ridadr
- 2810
- hs_code
- 2917399590
- risk_code
- 20/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-27
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301-H314-H318-H402-H412
- Precautionary statements
- P260h-P301+P310a-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-FLUOROBENZOTRICHLORIDE is used as chemical and pharmaceutical intermediates.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
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Compound notes
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