Basic information
- CAS
371-42-6- Standard SMILES
Fc1ccc(S)cc1- InChIKey
OKIHXNKYYGUVTE-UHFFFAOYSA-N- Molecular formula
- C6H5FS
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.00959938
Overview
4-Fluorothiophenol is a thiol.
Names & identifiers
- Preferred name
- 4-Fluorothiophenol
- IUPAC
- 4-fluorobenzenethiol
- English name
- 4-Fluorothiophenol
- Molecular formula
- C6H5FS
- Molecular weight
- 128.17
Names & synonyms
4-FluorothiophenolEINECS 206-737-6DTXSID20190593NSC 77081RefChem:523493DTXCID60113084206-737-6371-42-64-Fluorobenzenethiolp-Fluorothiophenol4-fluorobenzene-1-thiolBenzenethiol, 4-fluoro-
Show more names
4-FluorothiphenoluorothiophenoLFluorothiophenol24-fluorothiophenep-Fluorobenzenethiol
4-Fluoro thiophenol4-Mercaptofluorobenzenep-Fluorophenyl mercaptanMFCD00004846NSC-770814-fluorthiophenol4-luorobenzenethiolp-fluoro-thiophenol
Database identifiers
- CAS
371-42-6- PubChem CID
- 67789
- DTXSID
DTXSID20190593- ChEMBL
CHEMBL333626- ChEBI
CHEBI:189138- UNII
- HG92UTY2JE
- EC Number
- 206-737-6
- Nikkaji
- J5.184E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.9
Experimental & physicochemical properties
LogP2.92
Physicochemical properties
- Melting point
- 43 · 43-46°C
- Boiling point
- 164 · 164-168 °C
- Density
- 1.203 g/mL · 1.203 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.550(lit.)
- Flash point
- 130 °F · 130 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- soluble in Chloroform, Methanol
- form
- Liquid
- pka
- 6.4 · 6.40±0.10(Predicted)
- Specific Gravity
- 1.203 · 1.203
- color
- Clear colorless to light yellow
- Water Solubility
- Not miscible or difficult to mix in water.
- Sensitive
- Stench
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (98.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 88 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (98.9%)
Safety data
- F
- 9-13-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- N
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29309070
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- hazard_note
- Irritant/Stench
- safety_code
- 26-36-45-16-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
UsesIt is used in the synthesis of Bicalutamide, an anti-cancer drug.
Upstream & downstream products
Upstream raw materials
Related reactions
230 records
Compound notes
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