1,4-Benzenediacetonitrile

C₁₀H₈N₂CAS 622-75-3156.19 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₀H₈N₂
Molar mass: 156.19 g/mol
Exact mass: 156.0687 Da
Melting point: 222 °C
Boiling point: 85 °C (at 12 Torr)
logP: 1.82Crippen estimate
Polar surface area: 47.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed11.1% of notifiers
H302 Harmful if swallowed88.9% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H331 Toxic if inhaled11.1% of notifiers
H332 Harmful if inhaled86.7% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 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

622-75-3

SMILES

N#CCc1ccc(CC#N)cc1

InChIKey

FUQCKESKNZBNOG-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2

Weigh it out

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

Names and synonyms

15 names · show all

p-Benzenediacetonitrile
p-Xylylene dicyanide
p-Phenylenediacetonitrile
p-Bis(cyanomethyl)benzene
p-(Cyanomethyl)benzyl cyanide
1,4-Bis(cyanomethyl)benzene
p-Xylylenedinitrile
7,8-Dicyano-p-xylene
1,4-Phenylenediacetonitrile
1,4-Phenyldiacetonitrile
NSC 513731
4-Cyanomethylphenylacetonitrile
2,2′-(1,4-Phenylene) diacetonitrile
1,4-Di(cyanomethyl)benzene
2-[4-(Cyanomethyl)phenyl]acetonitrile

Work with 1,4-Benzenediacetonitrile

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

Benzyl cyanide140-29-478 % similar 4-Benzylphenylacetonitrile101096-72-471 % similar (4-Chlorophenyl)acetonitrile140-53-471 % similar 4-Hydroxybenzyl cyanide14191-95-871 % similar (4-Bromophenyl)acetonitrile16532-79-971 % similar 4-Methylphenylacetonitrile2947-61-771 % similar 4-Biphenylacetonitrile31603-77-771 % similar 4-Aminophenylacetonitrile3544-25-071 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2'-Bipyridine366-18-7 4,4′-Bipyridine553-26-4 2,4'-Bipyridine581-47-5 2,3'-Bipyridine581-50-0 o-Phenylenediacetonitrile613-23-0 1,2-Benzenediacetonitrile613-73-0 1,3-Benzenediacetonitrile626-22-2 Indole-3-acetonitrile771-51-7

Elsewhere

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