4-Nitrobut-1-yne
Basic information
- CAS
1296868-24-0- Standard SMILES
C#CCC[N+](=O)[O-]- InChIKey
ZCGJEIIMOWMWMU-UHFFFAOYSA-N- Molecular formula
- C4H5NO2
- Average molar mass
- 99.09 g/mol
- Monoisotopic mass
- 99.0320284
Names & identifiers
- Preferred name
- 4-Nitrobut-1-yne
- IUPAC
- 4-nitrobut-1-yne
Names & synonyms
4-nitrobut-1-yne1296868-24-0RefChem:525948972-735-34-Nitro-1-butyneSCHEMBL6358895SCHEMBL6666254MFCD32642347SY266574
Database identifiers
- CAS
1296868-24-0- PubChem CID
- 53328830
- EC Number
- 972-735-3
- Nikkaji
- J2.944.665B
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 105
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…