Cyclopentyl isocyanate

C₆H₉NOCAS 4747-71-1111.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₉NO
Molar mass: 111.14 g/mol
Exact mass: 111.0684 Da
Boiling point: 145–147 °C (at 750 Torr)
logP: 1.26Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

4747-71-1

SMILES

O=C=NC1CCCC1

InChIKey

CZALJDQHONFVFU-UHFFFAOYSA-N

InChI

InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2

Weigh it out

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

Names and synonyms

4 names

Cyclopentane, isocyanato-
Isocyanic acid, cyclopentyl ester
Isocyanatocyclopentane
1-Cyclopentyl isocyanate

Work with Cyclopentyl isocyanate

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

Cyclohexyl isocyanate3173-53-394 % similar Hydrogenated MDI5124-30-161 % similar trans-1-Isocyanato-4-methylcyclohexane32175-00-158 % similar N,N′-Dicyclohexylcarbodiimide538-75-052 % similar Cyclopentyl isothiocyanate33522-03-148 % similar Cyclohexyl isothiocyanate1122-82-346 % similar Isopropyl isocyanate1795-48-839 % similar Tetramethylene diisocyanate4538-37-835 % similar

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

Same formula

5-Methyl-2-furanmethanamine14003-16-8 1-(Hydroxymethyl)cyclopropaneacetonitrile152922-71-9 Trimethyloxazole20662-84-4 Tetrahydro-2H-pyran-4-carbonitrile4295-99-2 3-Amino-2-cyclohexen-1-one5220-49-5 5-Ethenyl-2-pyrrolidinone7529-16-0 2-Acetyl-1-pyrroline85213-22-5 N-Vinylpyrrolidone88-12-0

Elsewhere

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