1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile

C₁₅H₁₀FNOCAS 64169-67-1239.25 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₁₅H₁₀FNO
Molar mass: 239.25 g/mol
Exact mass: 239.0746 Da
Melting point: 95–97 °C
logP: 3.32Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

64169-67-1

SMILES

N#Cc1ccc2c(c1)COC2c1ccc(F)cc1

InChIKey

YXCRMKYHFFMNPT-UHFFFAOYSA-N

InChI

InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2

Weigh it out

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

Names and synonyms

7 names

5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-
1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
LU 17-046
5-Cyano-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran
1-(4-Fluorophenyl)-5-cyanophthalan
1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-carbonitrile

Work with 1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile

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

4-Fluorobenzonitrile1194-02-145 % similar (+)-Citalopram128196-01-039 % similar Citalopram59729-33-839 % similar 3-Fluorobenzonitrile403-54-338 % similar Citalopram hydrobromide59729-32-737 % similar 4-Cyano-2-fluorobenzyl alcohol219873-06-036 % similar 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile82104-74-336 % similar 2-Fluoro-4-cyanobenzyl bromide105942-09-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Fluorobenzylidene)indolin-2-one3476-86-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook