2,6-Dimethylphenyl isocyanide

C₉H₉NCAS 2769-71-3131.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉N
Molar mass: 131.18 g/mol
Exact mass: 131.0735 Da
Melting point: 72.5–74 °C
Boiling point: 50–53 °C (at 0.01 Torr)
logP: 2.85Crippen estimate
Polar surface area: 4.4 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed13.3% of notifiers
H302 Harmful if swallowed86.7% of notifiers
H311 Toxic in contact with skin13.3% of notifiers
H312 Harmful in contact with skin86.7% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H332 Harmful if inhaled86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2769-71-3

SMILES

[C-]#[N+]c1c(C)cccc1C

InChIKey

DNJLFZHMJDSJFN-UHFFFAOYSA-N

InChI

InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3

Weigh it out

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

Names and synonyms

10 names

Benzene, 2-isocyano-1,3-dimethyl-
2,6-Xylyl isocyanide
2-Isocyano-1,3-dimethylbenzene
2,6-Dimethylphenylisonitrile
2,6-Xylene isonitrile
2-m-Xylyl isocyanide
1-Isocyano-2,6-dimethylbenzene
2,6-Dimethylisocyanobenzene
2,6-Xylyl isonitrile
NSC 141690

Work with 2,6-Dimethylphenyl isocyanide

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

1,2,3-Trimethylbenzene526-73-843 % similar 1,5-Dimethylnaphthalene571-61-943 % similar O-Xylene95-47-643 % similar 2-Iodo-1,3-dimethylbenzene608-28-642 % similar 2-Chloro-1,3-dimethylbenzene6781-98-242 % similar 2,6-Dimethylbenzenethiol118-72-940 % similar Poly(P-phenylene oxide)25134-01-440 % similar 2-Fluoro-1,3-dimethylbenzene443-88-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 (1-Isocyanoethyl)benzene17329-20-3 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3

Elsewhere

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