2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

C₁₃H₁₄N₂O₃CAS 58632-95-4246.27 g/mol

Open in Covalent MOL file

Carbonate Nitrile Oxime

Properties

Molecular formula: C₁₃H₁₄N₂O₃
Molar mass: 246.27 g/mol
Exact mass: 246.1004 Da
Melting point: 82–84 °C
logP: 2.87Crippen estimate
Polar surface area: 71.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed28.6% of notifiers
H302 Harmful if swallowed71.4% of notifiers
H312 Harmful in contact with skin71.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58632-95-4

SMILES

CC(C)(C)OC(=O)ON=C(C#N)c1ccccc1

InChIKey

QQWYQAQQADNEIC-UHFFFAOYSA-N

InChI

InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Carbonic acid, (cyanophenylmethylene)azanyl 1,1-dimethylethyl ester
Benzeneacetonitrile, α-[[[(1,1-dimethylethoxy)carbonyl]oxy]imino]-
2-(tert-Butyloxycarbonyloxyimino)-2-phenylacetonitrile
Boc-ON
NSC 328381
2-(Tert.-Butoxycarbonyloxyimino)phenylacetonitrile
2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile
2-(Boc-oxyimino)-2-phenylacetonitrile

Work with 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

tert-Butyl phenyl carbonate6627-89-048 % similar N,O-Bis(tert-butoxycarbonyl)hydroxylamine85006-25-344 % similar 1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl carbonate15263-20-443 % similar N-(Diphenylmethylene)glycine tert-butyl ester81477-94-342 % similar Phoxim14816-18-341 % similar tert-Butyl peroxybenzoate614-45-938 % similar N-Boc-imino-(triphenyl)phosphorane68014-21-138 % similar t-Butyl carbanilate3422-01-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Acetyl-L-tryptophan1218-34-4 N-Acetyl-D-tryptophan2280-01-5 N-Acetyl-DL-tryptophan87-32-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook