4-Nitrophenylacetonitrile

C₈H₆N₂O₂CAS 555-21-5162.15 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₈H₆N₂O₂
Molar mass: 162.15 g/mol
Exact mass: 162.0429 Da
Melting point: 117 °C
logP: 1.66Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed60% of notifiers
H311 Toxic in contact with skin50% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H331 Toxic if inhaled10% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation10% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

555-21-5

SMILES

N#CCc1ccc([N+](=O)[O-])cc1

InChIKey

PXNJGLAVKOXITN-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

Weigh it out

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Names and synonyms

12 names

Benzeneacetonitrile, 4-nitro-
Acetonitrile, (p-nitrophenyl)-
4-Nitrobenzeneacetonitrile
p-Nitrobenzyl cyanide
p-Nitro-α-tolunitrile
(p-Nitrophenyl)acetonitrile
p-Nitrobenzeneacetonitrile
4-Nitrobenzyl cyanide
NSC 5396
4-Nitrobenzyl nitrile
1-(4-Nitrophenyl)acetonitrile
2-(4-Nitrophenyl)acetonitrile

Reactions

p-NITROBENZYL CYANIDE (α-Tolunitrile, p-nitro-)product

Work with 4-Nitrophenylacetonitrile

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

(3-Nitrophenyl)acetonitrile621-50-166 % similar (4-Nitrophenyl)methyl thiocyanate13287-49-558 % similar 2-(4-Nitrophenoxy)acetonitrile33901-46-158 % similar 1,4-Dinitrobenzene100-25-456 % similar 1,4-Benzenediacetonitrile622-75-356 % similar 4-Nitrobenzyl bromide100-11-855 % similar 1-Ethyl-4-nitrobenzene100-12-955 % similar 4-Nitrobenzyl chloride100-14-155 % similar

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

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 Imidazo[1,2-A]pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-3

Elsewhere

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