4-Phenoxybutanenitrile
Basic information
- CAS
2243-43-8- Standard SMILES
N#CCCCOc1ccccc1- InChIKey
ZOLWCAUQCGRDGA-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Names & identifiers
- Preferred name
- 4-Phenoxybutanenitrile
- IUPAC
- 4-phenoxybutanenitrile
- English name
- 4-phenoxybutyronitrile
- Molecular formula
- C10H11NO
- Molecular weight
- 161.20044
Names & synonyms
4-phenoxybutanenitrile4-Phenoxybutyronitrile2243-43-8F3XR56M5Y6NSC-1845DTXSID80176954RefChem:1071389DTXCID0099445218-812-0MFCD07352286Butanenitrile,4-phenoxy-NSC1845
Show more names
4-(Phenyloxy)butanenitrile
EINECS 218-812-0gamma-phenoxybutyronitrileButanenitrile, 4-phenoxy-UNII-F3XR56M5Y6SCHEMBL2451502SCHEMBL3222353SCHEMBL7501215SCHEMBL18951959
Database identifiers
- CAS
2243-43-8- PubChem CID
- 75238
- DTXSID
DTXSID80176954- UNII
- F3XR56M5Y6
- EC Number
- 218-812-0
- Nikkaji
- J134.790J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 45.5 °C · 45.5°C
- Boiling point
- 287.51 °C · 287.51°C (rough estimate)
- Density
- 1.084 · 1.0840 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- FDA UNII
- 3 XR56M5Y6 · F3XR56M5Y6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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