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Phenylacetonitrile

PubChem CID: 8794

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Compound Synonyms Phenylacetonitrile, Benzeneacetonitrile, 2-Phenylacetonitrile, BENZYL CYANIDE, 140-29-4, alpha-Tolunitrile, Benzyl nitrile, alpha-Cyanotoluene, (Cyanomethyl)benzene, Phenyl acetyl nitrile, Benzylnitrile, Acetonitrile, phenyl-, benzylcyanide, Benzylkyanid, Phenyl-acetonitrile, USAF KF-21, Toluene, alpha-cyano-, Acetic acid, phenyl-nitrile, 2-phenylethanenitrile, .omega.-Cyanotoluene, CCRIS 4698, NSC 118418, Phenacetonitrile, HSDB 2103, Phenylacetonitrile, liquid, omega-Cyanotoluene, EINECS 205-410-5, .alpha.-Tolunitrile, UNII-23G40PRP93, .alpha.-Cyanotoluene, 2-phenyl-acetonitrile, DTXSID2021492, AI3-04975, 23G40PRP93, Toluene, .alpha.-cyano-, NSC-118418, BENZYL CYANIDE-13C, DTXCID401492, CHEBI:25979, BENZYL-ALPHA-13C CYANIDE, EC 205-410-5, MFCD00001894, PHENYLACETONITRILE-2,2-D2, BENZYL-D7 CYANIDE, 98 ATOM % D, WLN: NC1R, Benzylkyanid [Czech], TRIAMTERENE IMPURITY D (EP IMPURITY), TRIAMTERENE IMPURITY D [EP IMPURITY], UN2470, enzylcyanide, phenylacetonitile, phenylacteonitrile, Cyanophenylmethane, alpha -cyano-, alpha -tolunitrile, phenyl acetonitrile, BnCN, alpha -cyanotoluene, benzene acetonitrile, benzene-acetonitrile, alpha-Cyano-Toluene, Benzeneacetonitrile-d5, alpha-phenylacetonitrile, Benzyl cyanide, 98%, Toluene, alpha -cyano-, Benzeneacetonitrile, 9CI, Benzyl cyanide, >=99%, Phenylacetonitrile, liquid [UN2470] [Poison], BENZYL CYANIDE [MI], SCHEMBL37831, BENZYL CYANIDE [HSDB], laquo Omegaraquo -cyanotoluene, CHEMBL3560735, NSC3407, Benzyl cyanide, analytical standard, NSC-3407, Phenylacetonitrile (Benzyl Cyanide), QCA53826, VCA02636, Tox21_200217, NSC118418, STL199233, AKOS000118943, UN 2470, NCGC00090854-01, NCGC00090854-02, NCGC00257771-01, CAS-140-29-4, DB-004016, NS00009919, P0128, Phenylacetonitrile, liquid [UN2470] [Poison], A807640, Q425620, InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H, 205-410-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 23.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Aminoacids
Deep Smiles N#CCcccccc6
Heavy Atom Count 9.0
Classyfire Class Benzene and substituted derivatives
Description Isolated from oil of garden cress (Lepidium sativum) and other plant oils. Benzeneacetonitrile is found in many foods, some of which are peppermint, garden tomato (variety), papaya, and kohlrabi.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzyl cyanides
Isotope Atom Count 0.0
Molecular Complexity 114.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-phenylacetonitrile
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.6
Superclass Benzenoids
Subclass Benzyl cyanides
Gsk 4 400 Rule True
Molecular Formula C8H7N
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key SUSQOBVLVYHIEX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -2.405
Rotatable Bond Count 1.0
State Liquid
Logd 1.461
Synonyms .omega.-cyanotoluene, (Cyanomethyl)benzene, &alpha, -cyano-, &alpha, -cyanotoluene, &alpha, -tolunitrile, &laquo, omega&raquo, -cyanotoluene, 2-Phenylacetonitrile, a-Cyanotoluene, a-Tolunitrile, Acetic acid, phenyl-nitrile, Acetonitrile, phenyl-, alpha -Cyanotoluene, alpha -Tolunitrile, alpha-Cyano-toluene, Alpha-cyanotoluene, Alpha-tolunitrile, Benzeneacetonitrile, 9CI, Benzyl cyanide, Benzyl nitrile, Benzylkyanid, Benzylnitrile, Cyanophenylmethane, Enzylcyanide, Laquo omegaraquo -cyanotoluene, Omega-cyanotoluene, Phenacetonitrile, Phenyl acetyl nitrile, Phenyl-acetonitrile, Phenylacetonitrile, Phenylacetonitrile, liquid, Phenylacetonitrile, liquid [UN2470] [Poison], Toluene, &alpha, -cyano-, Toluene, alpha-cyano-, α-cyanotoluene, α-tolunitrile, alpha-Cyanotoluene, alpha-Tolunitrile, Α-cyanotoluene, Α-tolunitrile, alpha-cyano-Toluene, Benzeneacetonitrile, 9ci, laquo omegaraquo -Cyanotoluene, Benzeneacetonitrile, benzene acetonitrile (=benzyl cyanide), benzeneacetonitrile, benzyl cyanide, benzyl-cyanide, benzylcyanide, benzylnitrile, phenylacetonitrile, phenylacetonitrile (8)
Substituent Name Benzyl-cyanide, Nitrile, Carbonitrile, Hydrocarbon derivative, Organonitrogen compound, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups CC#N
Compound Name Phenylacetonitrile
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 117.058
Formal Charge 0.0
Monoisotopic Mass 117.058
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 117.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.9764695333333329
Inchi InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Smiles C1=CC=C(C=C1)CC#N
Nring 1.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides, Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzyl cyanides
Np Classifier Superclass Small peptides

  • 1. Outgoing r'ship FOUND_IN to/from Allamanda Cathartica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526
  • 2. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:ISBN:9788185042114
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 6. Outgoing r'ship FOUND_IN to/from Cascabela Thevetia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1159258
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1159258
  • 9. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p
  • 10. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1149
  • 11. Outgoing r'ship FOUND_IN to/from Daemonorops Draco (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231
  • 15. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 17. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9788171360536
  • 19. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155
  • 20. Outgoing r'ship FOUND_IN to/from Jasminum Azoricum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457
  • 21. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 22. Outgoing r'ship FOUND_IN to/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084
  • 23. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 24. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457
  • 25. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Lepidium Didymum (Plant) Rel Props:Source_db:npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 31. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697755
  • 36. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Parthenium Hysterophorus (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145
  • 39. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060407
  • 41. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596
  • 42. Outgoing r'ship FOUND_IN to/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
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