2,6-Difluorophenyl isothiocyanate
Completing data — refresh the page later to see the latest
Basic information
- CAS
207974-17-2- Standard SMILES
Fc1cccc(F)c1N=C=S- InChIKey
DBSXNGIBAKYMSS-UHFFFAOYSA-N- Molecular formula
- C7H3F2NS
- Average molar mass
- 171.17 g/mol
- Monoisotopic mass
- 170.99542654
Names & identifiers
- Preferred name
- 2,6-Difluorophenyl isothiocyanate
- IUPAC
- 1,3-difluoro-2-isothiocyanatobenzene
- English name
- 2,6-DIFLUOROPHENYL ISOTHIOCYANATE
- Molecular formula
- C7H3F2NS
- Molecular weight
- 171.17
Names & synonyms
2,6-Difluorophenyl isothiocyanate207974-17-21,3-difluoro-2-isothiocyanatobenzene2,6-difluorophenylisothiocyanateBenzene, 1,3-difluoro-2-isothiocyanato-MFCD000410472,6-difluorobenzenisothiocyanateSCHEMBL383262SCHEMBL89907922,6-difluorophenyl-isothiocyanateDTXSID30398649CK2526
Show more names
2,6-Difluorophenyl isothiocyate2,6-Difluorophenylisothiocyanate97%2,6-Difluorophenyl isothiocyanate,98%Benzene-1,3-difluoro-2-isothiocyanato2,6-Difluorophenyl isothiocyanate 97%Benzene, 1,3-difluoro-2-isothiocyanato-cBenzene, 1,3-difluoro-2-isothiocyanato- (9CI)
GEO-01061SBB0665251,3-difluoro-2-isothiocyanato-benzeneAKOS0052576192,6-Difluorophenyl isothiocyanate, 98%AS-45919BP-12885SY062136
Database identifiers
- CAS
207974-17-2- PubChem CID
- 4031601
- DTXSID
DTXSID30398649- EC Number
- 626-037-8
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 217 °C · 217 °C (lit.)
- Density
- 1.325 g/mL · 1.325 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.604(lit.)
- Flash point
- 220 °F · 220 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- Specific Gravity
- 1.33 · 1.33
- color
- Clear, colourless
- Water Solubility
- Hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 2090586 · 2090586
- InChI
- 1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
- InChIKey
- DBSXNGIBAKYMSS-UHFFFAOYSA-N
- SMILES
- Fc1cccc(F)c1N=C=S
- CAS DataBase Reference
- 207974 · 207974-17-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1760 8/PG 2
- hs_code
- 29309090
- risk_code
- 34-42
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- C,T
- hazard_note
- Toxic
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314-H334
- Limited Quantities
Chemistry & industry
Applications
Uses2,6-Difluorophenyl isothiocyanate is used as chemical, organic and pharmaceutical intermediate.
General Description2,6-Difluorophenyl isothiocyanate (1,3-Difluoro-2-isothiocyanatobenzene), an aryl isocyanate, can be prepared from difluoroaniline. 1H-[1,2,4]triazole-3,5-diamine undergoes acylation with 2,6-difluorophenyl isothiocyanate to form the corresponding 1-acyl-1H-[1,2,4]triazole-3,5-diamine.
Related reactions
16 records
Compound notes
Loading…