1,3-Benzenediacetonitrile

C₁₀H₈N₂CAS 626-22-2156.19 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: 27 °C
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

626-22-2

SMILES

N#CCc1cccc(CC#N)c1

InChIKey

GRPFZJNUYXIVSL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

m-Benzenediacetonitrile
m-Phenylenediacetonitrile
m-Bis(cyanomethyl)benzene
m-Phenylenebisacetonitrile
1,3-Phenylenediacetonitrile
NSC 77095
m-Xylylene dicyanide
1,3-Bis-(cyanomethyl)-benzene
2-[3-(Cyanomethyl)phenyl]acetonitrile

Work with 1,3-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

3-Chlorobenzeneacetonitrile1529-41-572 % similar 3-Fluorobenzeneacetonitrile501-00-872 % similar Benzyl cyanide140-29-471 % similar 3-Iodophenylacetonitrile130723-54-569 % similar (3-Methylphenyl)acetonitrile2947-60-669 % similar (3-Bromophenyl)acetonitrile31938-07-569 % similar (3-Phenoxyphenyl)acetonitrile51632-29-264 % similar (3-Methoxyphenyl)acetonitrile19924-43-762 % 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 1,4-Benzenediacetonitrile622-75-3 Indole-3-acetonitrile771-51-7

Elsewhere

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