1-Fluoro-4-(isocyanatomethyl)benzene

C₈H₆FNOCAS 132740-43-3151.14 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₈H₆FNO
Molar mass: 151.14 g/mol
Exact mass: 151.0433 Da
logP: 1.66Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 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

132740-43-3

SMILES

C1=CC(=CC=C1CN=C=O)F

InChIKey

HHSIWJYERNCLKQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

1 names

4-Fluorobenzyl isocyanate

Work with 1-Fluoro-4-(isocyanatomethyl)benzene

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

Benzyl isocyanate3173-56-661 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-760 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-160 % similar 4-Methoxybenzyl isocyanate56651-60-655 % similar m-Xylylene diisocyanate3634-83-153 % similar 4-Fluorophenyl isocyanate1195-45-550 % similar 3,4-Dichlorobenzyl isocyanate19752-09-150 % similar Xylylene diisocyanate25854-16-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-4-methylphenyl isocyanate102561-42-2 2-Fluoro-5-methoxybenzonitrile127667-01-0 5-Fluoro-2-methoxybenzonitrile189628-38-4 2-Fluoro-5-methylphenyl isocyanate190774-50-6 4-Fluoro-2-methoxybenzonitrile191014-55-8 4-Cyano-2-fluorobenzyl alcohol219873-06-0 4-Fluoro-3-methoxybenzonitrile243128-37-2 3-Fluoro-4-methoxybenzonitrile331-62-4

Elsewhere

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