Ethyl 1-cyanocyclopropanecarboxylate

C₇H₉NO₂CAS 1558-81-2139.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₉NO₂
Molar mass: 139.15 g/mol
Exact mass: 139.0633 Da
logP: 0.85Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H330 Fatal if inhaled33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1558-81-2

SMILES

CCOC(=O)C1(CC1)C#N

InChIKey

FDZLCIITHLSEQK-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-4H2,1H3

Weigh it out

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

Work with Ethyl 1-cyanocyclopropanecarboxylate

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-Cyanocyclobutanecarboxylic acid ethyl ester28246-87-986 % similar Ethyl 2-cyano-2-methylpropionate1572-98-163 % similar Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate123730-67-661 % similar Diethyl bis(2-cyanoethyl)malonate1444-05-954 % similar Diethyl cyclopropane-1,1-dicarboxylate1559-02-053 % similar Methyl 1-cyanocyclobutanecarboxylate58920-79-953 % similar Diethyl 1,1-cyclobutanedicarboxylate3779-29-150 % similar Ethyl 1-methylcyclopropanecarboxylate71441-76-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methoxy-3-pyridinemethanol112197-16-7 2,6-Pyridinedimethanol1195-59-1 4-Pyridinemethanol,2-methoxy-(9ci)123148-66-3 (5-Methoxypyridin-2-yl)methanol127978-70-5 5-Amino-2-methoxyphenol1687-53-2 Ammonium benzoate1863-63-4 (1R,5S)-6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione194421-56-2 2-Amino-4-methoxyphenol20734-76-3

Elsewhere

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