2-cyano-N-(3-phenylpropyl)acetamide
Basic information
- CAS
133550-33-1- Standard SMILES
N#CCC(=O)NCCCc1ccccc1- InChIKey
WKWBOZPKWLHXMR-UHFFFAOYSA-N- Molecular formula
- C12H14N2O
- Average molar mass
- 202.25 g/mol
- Monoisotopic mass
- 202.11061307
Names & identifiers
- Preferred name
- 2-cyano-N-(3-phenylpropyl)acetamide
- IUPAC
- 2-cyano-N-(3-phenylpropyl)acetamide
- English name
- 2-cyano-N-(3-phenylpropyl)acetamide
- Molecular formula
- C12H14N2O
- Molecular weight
- 202.25
Names & synonyms
2-cyano-N-(3-phenylpropyl)acetamide133550-33-1DTXSID50401664RefChem:259661DTXCID80352519Acetamide, 2-cyano-N-(3-phenylpropyl)-MFCD01337872MLS000698293SCHEMBL2263117CHEMBL1890404WKWBOZPKWLHXMR-UHFFFAOYSA-NHMS2515C08
Show more names
HMS3375P05N-3-phenyl-n-propyl cyanoacetamiden-(3-phenyl-n-propyl)cyanoacetamideSTK315440AKOS003856912SB77511AS-63833SMR000227199
Database identifiers
- CAS
133550-33-1- PubChem CID
- 4295697
- DTXSID
DTXSID50401664- ChEMBL
CHEMBL1890404
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 436.7 · 436.7±38.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 5.61 · 5.61±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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