Basic information
- CAS
769-40-4- Standard SMILES
Fc1cc(F)c(F)c(S)c1F- InChIKey
IGOGJHYWSOZGAE-UHFFFAOYSA-N- Molecular formula
- C6H2F4S
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 181.98133389
Names & identifiers
- Preferred name
- 2,3,5,6-Tetrafluorothiophenol
- IUPAC
- 2,3,5,6-tetrafluorobenzenethiol
- English name
- 2,3,5,6-Tetrafluorothiophenol
- Molecular formula
- C6H2F4S
- Molecular weight
- 182.14
Names & synonyms
2,3,5,6-Tetrafluorothiophenol769-40-42,3,5,6-TetrafluorobenzenethiolOU983I5IKRNSC-96887DTXSID20227696RefChem:81370DTXCID70150187212-210-1TFTP2,3,5,6-tetrafluorobenzene-1-thiolC6H2F4S
Show more names
TIMTEC-BB SBB0002302,3,5,6-Tetrafluorothiophenol98%2,3,5,6-Tetrafluorothiophenol 98%2,3,5,6-tetrafluorobenzenethiolate2,3,5,6-Tetrafluoro-1-benzenethiol2,3,5,6-TETRAFLUOROBENZENETHIOL,97%2,3,5,6-Tetrafluorobenzenethiol 97%
NSC96887MFCD00004829Benzenethiol, 2,3,5,6-tetrafluoro-NSC 96887UNII-OU983I5IKRAKOS0158533432,3,5,6-Tetrafluorobenzenethiol, 97%LS-13113
Database identifiers
- CAS
769-40-4- PubChem CID
- 69859
- DTXSID
DTXSID20227696- ChEMBL
CHEMBL1973651- UNII
- OU983I5IKR
- EC Number
- 212-210-1
- Nikkaji
- J98A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
LogP1.76
Physicochemical properties
- Boiling point
- 152 · 152-153 °C (lit.)
- Density
- 1.53 · 1.53
- refractive index
- 20 · n20/D 1.4865(lit.)
- Flash point
- 119 °F · 119 °F
- storage temp.
- under inert gas
- form
- liquid
- pka
- 3.84 · 3.84±0.50(Predicted)
- color
- colorless
- Sensitive
- Stench
- InChI
- 1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
- InChIKey
- IGOGJHYWSOZGAE-UHFFFAOYSA-N
- SMILES
- Fc1cc(F)c(F)c(S)c1F
- CAS DataBase Reference
- 769 · 769-40-4(CAS DataBase Reference)
- FDA UNII
- 983 I5IKR · OU983I5IKR
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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29309090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 16-26-36/37/39-37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers58 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
苏州驰瑞智合生物科技有限公司0512-13626191578 13626191578 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
Related reactions
3 records
Compound notes
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