5-Hexynenitrile

C₆H₇NCAS 14918-21-993.13 g/mol

Open in Covalent MOL file

Alkyne Nitrile

Properties

Molecular formula: C₆H₇N
Molar mass: 93.13 g/mol
Exact mass: 93.0578 Da
Density: 0.8916 g/mL (at 20 °C)
Boiling point: 115–117 °C (at 112 Torr)
logP: 1.31Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor97.8% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation89.1% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

14918-21-9

SMILES

C#CCCCC#N

InChIKey

JZYKFLLRVPPISG-UHFFFAOYSA-N

InChI

InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2

Weigh it out

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

Names and synonyms

4 names

5-Hexynonitrile
5-Cyano-1-pentyne
5-Hexyne-1-nitrile
3-Cyanopropylacetylene

Work with 5-Hexynenitrile

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

1,6-Heptadiyne2396-63-665 % similar Glutaronitrile544-13-865 % similar Adiponitrile111-69-356 % similar 1,7-Octadiyne871-84-156 % similar Nonanedinitrile1675-69-053 % similar 1,9-Decadiyne1720-38-353 % similar Sebaconitrile1871-96-153 % similar 1,8-Nonadiyne2396-65-853 % similar

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

Same formula

4-Methylpyridine108-89-4 3-Methylpyridine108-99-6 2-Methylpyridine109-06-8 2-Methylpyridine1333-41-1 3-Methylenecyclobutanecarbonitrile15760-35-7 Polyaniline25233-30-1 Benzen-2,3,4,5,6-d5-amine4165-61-1 Aniline62-53-3

Elsewhere

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