1-Isothiocyanato-3-(trifluoromethyl)benzene
Basic information
- CAS
1840-19-3- Standard SMILES
FC(F)(F)c1cccc(N=C=S)c1- InChIKey
GFEPANUKFYVALF-UHFFFAOYSA-N- Molecular formula
- C8H4F3NS
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.00165479
Names & identifiers
- Preferred name
- 1-Isothiocyanato-3-(trifluoromethyl)benzene
- IUPAC
- 1-isothiocyanato-3-(trifluoromethyl)benzene
- English name
- 3-(Trifluoromethyl)phenyl isothiocyanate
- Molecular formula
- C8H4F3NS
- Molecular weight
- 203.19
Names & synonyms
3-(Trifluoromethyl)phenyl isothiocyanate1840-19-31-Isothiocyanato-3-(trifluoromethyl)benzeneGFEPANUKFYVALF-UHFFFAOYSA-DTXSID90171531RefChem:433400DTXCID5094022628-756-2InChI=1/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H3-(trifluoromethyl)phenylisothiocyanateMFCD00004806Benzene, 1-isothiocyanato-3-(trifluoromethyl)-
Show more names
TIMTEC-BB SBB006553m-Trifluoromethylphenol isothiocyanate-(Trifluoromethyl)phenylisothiocyanateà,à,à-trifluoro-m-tolyl isothiocyanate3-(Trifluoromethyl)phenyl isothiocyate, 98%3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE 98%
m-(Trifluoromethyl)phenyl isothiocyanate3-trifluoromethylphenyl isothiocyanatealpha,alpha,alpha-Trifluoro-m-tolyl isothiocyanate1-isothiocyanato-3-trifluoromethyl-benzeneHMS1786G12T2460m-TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATED92601
Database identifiers
- CAS
1840-19-3- PubChem CID
- 137232
- DTXSID
DTXSID90171531- ChEMBL
CHEMBL4758782- EC Number
- 628-756-2
- Nikkaji
- J149.586K
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 206 · 206-208 °C
- Boiling point
- 206 · 206-208 °C
- Density
- 1.335 · 1.335
- refractive index
- 1.555 · 1.555-1.557
- Flash point
- 94 °C · 94 °C
- form
- clear liquid
- color
- White to Yellow to Green
- Specific Gravity
- 1.335 · 1.335
- Water Solubility
- Hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 781205 · 781205
- InChI
- 1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
- InChIKey
- GFEPANUKFYVALF-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cccc(c1)N=C=S
- CAS DataBase Reference
- 1840 · 1840-19-3(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
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- WGK 3
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 36/37/38-20/21/22-36/37-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS06
- hazard_code
- Xn,Xi,T,C
- hazard_note
- Harmful/Irritant
- safety_code
- 36/37/39-26-45-28-27
- hazard_class
- 6.1
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
UsesUsed as pharamaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
28 records
Compound notes
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