4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate
Basic information
- CAS
351003-67-3- Standard SMILES
Cc1ccc(N=C=S)cc1C(F)(F)F- InChIKey
VMHJLSOAWHGDMT-UHFFFAOYSA-N- Molecular formula
- C9H6F3NS
- Average molar mass
- 217.21 g/mol
- Monoisotopic mass
- 217.01730486
Names & identifiers
- Preferred name
- 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate
- IUPAC
- 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
- English name
- 3-(Trifluoromethyl)-4-methylphenyl isot&
- Molecular formula
- C9H6F3NS
- Molecular weight
- 217.21
Names & synonyms
4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate351003-67-34-isothiocyanato-1-methyl-2-(trifluoromethyl)benzeneDTXSID70399054RefChem:525239DTXCID70349913621-881-3MFCD03427211SCHEMBL13813270VMHJLSOAWHGDMT-UHFFFAOYSA-NAKOS011050116SY328579
Show more names
3-(Trifluoromethyl)-4-methylphenyl isot&Benzene, 4-isothiocyanato-1-methyl-2-(trifluoromethyl)-
G916654-Methyl-3-(trifluoromethyl)phenyl isothiocyanate, 98%
Database identifiers
- CAS
351003-67-3- PubChem CID
- 4074261
- DTXSID
DTXSID70399054- EC Number
- 621-881-3
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 208 °C · 208 °C(lit.)
- Density
- 1.291 g/mL · 1.291 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5635(lit.)
- Flash point
- 135 °F · 135 °F
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P342+P311
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-42
- Safety Statements
- 26 · 26-36
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard statements
- H226-H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- P261-P280-P305+P351+P338-P342+P311
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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