Mandelonitrile
PubChem CID: 10758
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| Compound Synonyms | Mandelonitrile, 532-28-5, Benzaldehyde cyanohydrin, 2-hydroxy-2-phenylacetonitrile, Phenylglycolonitrile, Mandelic acid nitrile, Amygdalonitrile, ALPHA-HYDROXYBENZENEACETONITRILE, Glycolonitrile, phenyl-, Benzaldehydkyanhydrin, Mandelonitrile, tech grade, Acetonitrile, hydroxyphenyl-, Nitril kyseliny mandlove, hydroxy(phenyl)acetonitrile, Benzaldehyde, cyanohydrin, Mandelonitrile, (+-)-, Benzaldehydkyanhydrin [Czech], NSC 77668, Benzeneacetonitrile, .alpha.-hydroxy-, CCRIS 4656, (+/-)-Mandelonitrile, Nitril kyseliny mandlove [Czech], EINECS 208-532-7, (+-)-alpha-Hydroxybenzeneacetonitrile, BRN 2207122, DTXSID2025422, CHEBI:16910, AI3-50437, .alpha.-Hydroxybenzeneacetonitrile, UNII-584322E08A, Benzeneacetonitrile, alpha-hydroxy-, NSC-77668, (.+/-.)-Mandelonitrile, MANDELONITRILE [MI], DTXCID705422, MANDELONITRILE [WHO-DD], 584322E08A, 4-10-00-00578 (Beilstein Handbook Reference), MANDELONITRILE DL-FORM [MI], (+/-)-.ALPHA.-MANDELONITRILE, BENZENEACETONITRILE, .ALPHA.-HYDROXY-), DL-MANDELONITRILE, (R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE, MFCD00004487, alpha-Hydroxyphenylacetonitrile, 2-hydroxy-2-phenyl-acetonitrile, a-Hydroxy-benzeneacetonitrile, Benzaldehyde cyanohydrin, alpha-Hydroxyphenylacetonitrile, hydroxybenzyl cyanide, a-cyanobenzyl alcohol, racemic mandelonitrile, Glycolonitrile, phenyl, alphaCyanobenzyl alcohol, alpha-Cyanobenzyl alcohol, WLN: QYR&CN, 2Hydroxy2phenylacetonitrile, a-hydroxybenzeneacetonitrile, Acetonitrile, hydroxyphenyl, hydroxyl(phenyl)acetonitrile, .alpha.-Cyanobenzyl alcohol, alphaHydroxyphenylacetonitrile, NCIOpen2_000888, (+-)-MANDELONITRILE, alphaHydroxybenzeneacetonitrile, MANDELONITRILE DL-FORM, 613-88-7, SCHEMBL196731, Mandelonitrile, technical grade, 2-hydroxyl-2-phenylacetonitrile, Benzeneacetonitrile, alphahydroxy, CHEMBL1393845, (.+-.)-MANDELONITRILE, NSC77668, (+/-)-ALPHA-MANDELONITRILE, Tox21_200804, BBL100015, STL164354, AKOS005363772, FM02701, SB44716, SB45998, (+/-)-2-Hydroxy-2-phenylacetonitrile, NCGC00090867-01, NCGC00090867-02, NCGC00258358-01, CAS-532-28-5, SY102139, BENZENEACETONITRILE, ALPHA-HYDROXY-), DB-058327, CS-0195943, M0566, NS00032684, A11559, Q3844407, 208-532-7 |
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| Topological Polar Surface Area | 44.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | Isolated from peach kernels (Prunus persica). (±)-2-Hydroxy-2-phenylacetonitrile is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P37231 |
| Iupac Name | 2-hydroxy-2-phenylacetonitrile |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Target Id | NPT210 |
| Xlogp | 1.0 |
| Superclass | Benzenoids |
| Molecular Formula | C8H7NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNICRUQPODTGRU-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.176 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 0.918 |
| Synonyms | alpha-Hydroxybenzeneacetonitrile, Benzaldehyde cyanohydrin, Mandelic acid nitrile, Phenylglycolonitrile, a-Hydroxybenzeneacetonitrile, Α-hydroxybenzeneacetonitrile, Mandelate nitrile, Mandelonitrile, (+-)-isomer |
| Compound Name | Mandelonitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 133.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.6798299999999997 |
| Inchi | InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H |
| Smiles | C1=CC=C(C=C1)C(C#N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all