2-(4-Bromophenyl)-3-oxobutanenitrile
Basic information
- CAS
6186-21-6- Standard SMILES
CC(=O)C(C#N)c1ccc(Br)cc1- InChIKey
KBODHHFICHANMJ-UHFFFAOYSA-N- Molecular formula
- C10H8BrNO
- Average molar mass
- 238.08 g/mol
- Monoisotopic mass
- 236.97893
Names & identifiers
- Preferred name
- 2-(4-Bromophenyl)-3-oxobutanenitrile
- IUPAC
- 2-(4-bromophenyl)-3-oxobutanenitrile
- English name
- 2-(4-BroMophenyl)-3-oxobutanenitrile
- Molecular formula
- C10H8BrNO
- Molecular weight
- 238.08062
Names & synonyms
2-(4-Bromophenyl)-3-oxobutanenitrile6186-21-6MFCD112086152-(p-Bromophenyl)-3-oxobutyronitrileSCHEMBL4169154KBODHHFICHANMJ-UHFFFAOYSA-NALBB-034509GAA18621AKOS002658237AKOS0160483222-(4-bromophenyl)-3-oxo-butanenitrile2-(4-Bromophenyl)-3-oxobutanenitrile #
Show more names
2-(4-Bromophenyl)-3-oxobutyronitrileBenzeneacetonitrile, α-acetyl-4-bromo-
BS-29179SY094937Benzeneacetonitrile, alpha-acetyl-4-bromo-CS-0209840EN300-320880G83825F637436
Database identifiers
- CAS
6186-21-6- PubChem CID
- 540341
- EC Number
- 174-627-4
- Nikkaji
- J1.393.084H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 134 °C · 134 °C
- Boiling point
- 305.4 · 305.4±27.0 °C(Predicted)
- Density
- 1.463 · 1.463±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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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