Basic information
- CAS
1181335-47-6- Standard SMILES
CC(C#N)CC(=O)c1ccc(F)cc1- InChIKey
NRNSHBGRQZODKD-UHFFFAOYSA-N- Molecular formula
- C11H10FNO
- Average molar mass
- 191.2 g/mol
- Monoisotopic mass
- 191.07464211
Names & identifiers
- Preferred name
- 4-(4-Fluorophenyl)-2-methyl-4-oxobutanenitrile
- IUPAC
- 4-(4-fluorophenyl)-2-methyl-4-oxobutanenitrile
- English name
- 4-(4-Fluorophenyl)-2-methyl-4-oxobutanenitrile
- Molecular formula
- C11H10FNO
- Molecular weight
- 191.21
Names & synonyms
4-(4-fluorophenyl)-2-methyl-4-oxobutanenitrile1181335-47-6GXB33547AKOS010909688CS-0246480EN300-331491G51199Z838953686Benzenebutanenitrile, 4-fluoro-α-methyl-γ-oxo-
Database identifiers
- CAS
1181335-47-6- PubChem CID
- 61645003
- EC Number
- 121-422-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 342.5 · 342.5±22.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
Toronto Research Chemicals Inc.[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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