Grundinformationen
- Standard-SMILES
N#CCC(O)c1ccccc1- InChIKey
HILDHWAXSORHRZ-UHFFFAOYSA-N- Summenformel
- C9H9NO
- Durchschnittliche Molmasse
- 147,17 g/mol
- Monoisotopische Masse
- 147,06841391
Überblick
3-hydroxy-3-phenylpropionitrile is a nitrile that is 3-phenylpropionitrile in which one of the methylene hydrogens at position 3 is replaced by a hydroxy group. It is a nitrile, a member of benzyl alcohols and a secondary alcohol. It is functionally related to a 3-phenylpropionitrile.
Namen und Bezeichner
- Bevorzugter Name
- 3-Hydroxy-3-phenylpropanenitrile
- IUPAC
- 3-hydroxy-3-phenylpropanenitrile
- Englischer Name
- 3-Hydroxy-3-phenyl-propionitrile
- Summenformel
- C9H9NO
- Molmasse
- 147.17
Namen und Synonyme
3-Hydroxy-3-phenylpropanenitrileDTXSID90938065RefChem:1067954DTXCID90136661217190-29-33-hydroxy-3-phenyl-propionitrile3-Phenyl-3-hydroxypropanenitrile3-Hydroxy-3-phenylpropionitrileHydracrylonitrile, 3-phenyl-MFCD00544189beta-Hydroxybenzenepropanenitrile3-hydroxy-3-phenyl-propanenitrile
Weitere Namen anzeigen
β-HydroxybenzenepropanenitrilePhenylacetaldehyde cyanohydrinβ-Hydroxybenzenepropiononitrile3-Phenyl-2-hydroxypropiononitrile2-Hydroxy-3-phenylpropiononitrile
beta-Hydroxybenzenepropiononitrile3-Hydroxy-3-phenylpropiononitrile3-Phenyl-3-hydroxypropiononitrileBenzenepropanenitrile, .beta.-hydroxy-3-Phenyl-hydracrylonitrileSCHEMBL1546683CHEMBL3546293SCHEMBL11565191
Datenbank-Bezeichner
- CAS
17190-29-3- PubChem CID
- 86524
- DTXSID
DTXSID90938065- ChEMBL
CHEMBL3546293- ChEBI
CHEBI:189864- Nikkaji
- J130.910B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 44 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 152
Physikochemische Eigenschaften
- Siedepunkt
- 306 · 306-307 °C (lit.)
- Dichte
- 1.112 g/mL · 1.112 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.5420(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- soluble in Chloroform, Dichloromethane, Ethyl Acetate
- pka
- 13 · 13.00±0.20(Predicted)
- Aggregatzustand
- liquid
- Farbe
- Colourless
- InChI
- 1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2
- InChIKey
- HILDHWAXSORHRZ-UHFFFAOYSA-N
- SMILES
- OC(CC#N)c1ccccc1
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2926907090
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden3-Phenyl-3-hydroxypropanenitrile (cas# 17190-29-3) is a compound useful in organic synthesis.
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