Compound: Mandelonitrile
SMILES: OC(C#N)c1ccccc1
InChIKey: NNICRUQPODTGRU-UHFFFAOYSA-N
Synonyms: Mandelonitrile, 532-28-5, 2-hydroxy-2-phenylacetonitrile, Benzaldehyde cyanohydrin, Phenylglycolonitrile, Mandelic acid nitrile, Amygdalonitrile, ALPHA-HYDROXYBENZENEACETONITRILE, Benzaldehydkyanhydrin, Nitril kyseliny mandlove, Benzaldehyde, cyanohydrin, hydroxy(phenyl)acetonitrile, DL-MANDELONITRILE, alpha-Hydroxyphenylacetonitrile, NSC-77668, (+-)-alpha-Hydroxybenzeneacetonitrile, DTXSID2025422, DTXCID705422, 584322E08A, CHEBI:16910, Hydroxyphenylacetonitrile, RefChem:155564, 208-532-7, Glycolonitrile, phenyl-, Acetonitrile, hydroxyphenyl-, Mandelonitrile, tech grade, MFCD00004487, NSC 77668, Benzeneacetonitrile, .alpha.-hydroxy-, 2-hydroxy-2-phenyl-acetonitrile, .alpha.-Hydroxybenzeneacetonitrile, Mandelonitrile, (+-)-, Benzaldehydkyanhydrin [Czech], CCRIS 4656, Nitril kyseliny mandlove [Czech], (+/-)-Mandelonitrile, EINECS 208-532-7, BRN 2207122, AI3-50437, a-Hydroxy-benzeneacetonitrile; Benzaldehyde cyanohydrin; alpha-Hydroxyphenylacetonitrile, UNII-584322E08A, Benzeneacetonitrile, alpha-hydroxy-, (R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE, racemic mandelonitrile, alpha-Cyanobenzyl alcohol, Mandelonitrile (>90%), WLN: QYR&CN, (.+/-.)-Mandelonitrile, hydroxyl(phenyl)acetonitrile, MANDELONITRILE [MI], .alpha.-Cyanobenzyl alcohol, NCIOpen2_000888, 4-10-00-00578 (Beilstein Handbook Reference), 613-88-7, SCHEMBL196731, SCHEMBL483555, Mandelonitrile, technical grade, SCHEMBL8951993, 2-hydroxy-2-phenylethanenitrile, 2-hydroxyl-2-phenylacetonitrile, MANDELONITRILE [WHO-DD], CHEMBL1393845, SCHEMBL27817045, MANDELONITRILE DL-FORM [MI], NSC77668, Tox21_200804, BBL100015, STL164354, AKOS005363772, FM02701, SB44716, SB45998, (+/-)-.ALPHA.-MANDELONITRILE, (+/-)-2-Hydroxy-2-phenylacetonitrile, NCGC00090867-01, NCGC00090867-02, NCGC00258358-01, CAS-532-28-5, DB-058327, CS-0195943, M0566, NS00032684, ST51037901, A11559, BENZENEACETONITRILE, .ALPHA.-HYDROXY-), F403371, Q3844407
Theoretical properties:
molecular_formula: C8H7NO
molecular_weight: 133.15 g/mol
exact_mass: 133.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 44 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 338 °F at 760 mmHg (decomposes) (NTP, 1992)
melting_point: 14 °F (also given as 72 °F) (NTP, 1992)
density: 1.1165 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 179.5 °F (NTP, 1992)
Descriptions:
pubchem: Mandelonitrile is a cyanohydrin that is phenylacetonitrile in which one of the methylene hydrogens is replaced by a hydroxy group.
chebi: A cyanohydrin that is phenylacetonitrile in which one of the methylene hydrogens is replaced by a hydroxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In organic chemistry, mandelonitrile is the nitrile of mandelic acid, or the cyanohydrin derivative of benzaldehyde. Small amounts of mandelonitrile occur in the pits of some fruits.