1-Benzofuran-3-ylacetonitrile

C₁₀H₇NOCAS 52407-43-9157.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₇NO
Molar mass: 157.17 g/mol
Exact mass: 157.0528 Da
logP: 2.50Crippen estimate
Polar surface area: 36.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed88.6% of notifiers
H319 Causes serious eye irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

52407-43-9

SMILES

C1=CC=C2C(=C1)C(=CO2)CC#N

InChIKey

BJAJKVZABJZXDC-UHFFFAOYSA-N

InChI

InChI=1S/C10H7NO/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2

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Names and synonyms

1 names

Benzofuran-3-acetonitrile

Work with 1-Benzofuran-3-ylacetonitrile

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

o-Phenylenediacetonitrile613-23-050 % similar 1,2-Benzenediacetonitrile613-73-050 % similar Benzo[B]furan-3-ylacetic acid64175-51-549 % similar 1-Naphthaleneacetonitrile132-75-248 % similar Indole-3-acetonitrile771-51-744 % similar (2-Bromophenyl)acetonitrile19472-74-342 % similar 3-Methylbenzofuran21535-97-742 % similar 3-Bromo-1-benzofuran59214-70-942 % similar

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

Same formula

3-Quinolinecarboxaldehyde13669-42-6 Quinoline-5-carboxaldehyde22934-41-4 Isoquinoline-4-carbaldehyde22960-16-3 8-Quinolinecarboxaldehyde38707-70-9 6-Quinolinecarbaldehyde4113-04-6 4-Quinolinecarboxaldehyde4363-93-3 Quinoline-7-carbaldehyde49573-30-0 2-Quinolinecarboxaldehyde5470-96-2

Elsewhere

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