Basic information
- CAS
471937-78-7- Standard SMILES
FC(F)(F)Oc1cccc(N=C=S)c1- InChIKey
HMLWHJZZNJAFOM-UHFFFAOYSA-N- Molecular formula
- C8H4F3NOS
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 218.99656941
Names & identifiers
- Preferred name
- 1-Isothiocyanato-3-(trifluoromethoxy)benzene
- IUPAC
- 1-isothiocyanato-3-(trifluoromethoxy)benzene
- English name
- 3-(Trifluoromethoxy)phenylisothiocyanate
- Molecular formula
- C8H4F3NOS
- Molecular weight
- 219.18
Names & synonyms
1-isothiocyanato-3-(trifluoromethoxy)benzene471937-78-7DTXSID00409458RefChem:231193DTXCID20360310674-799-53-(Trifluoromethoxy)phenylisothiocyanate3-(trifluoromethoxy)phenyl isothiocyanateMFCD07596437benzene, 1-isothiocyanato-3-(trifluoromethoxy)-3-(trifluoromethoxy)benzenisothiocyanateSCHEMBL6699663
Show more names
ZERO/004982TOS-BB-1122ZINC04344262
SCHEMBL29717662ALBB-013067SBB013131STK666928AKOS003381729SY041119Isothiocyanate, 3-(trifluoromethoxy)phenylST4130746
Database identifiers
- CAS
471937-78-7- PubChem CID
- 5200413
- DTXSID
DTXSID00409458- EC Number
- 674-799-5
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 237.1 · 237.1±40.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H227
- Precautionary statements
- 501 · P501-P261-P270-P210-P271-P264-P280-P370+P378-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235
- RIDADR
- 2922 · UN2922
- HazardClass
- 8 · 8, 6.1
- HS Code
- 2930909899 · 2930909899
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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 (100%): 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+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- UN2922
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 8, 6.1
- Hazard statements
- H302+H312+H332-H227
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P501-P261-P270-P210-P271-P264-P280-P370+P378-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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