3-Fluoro-4-methylphenyl isocyanate

C₈H₆FNOCAS 102561-42-2151.14 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
Boiling point: 65–70 °C (at 12 Torr)
logP: 2.10Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

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 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

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

102561-42-2

SMILES

Cc1ccc(N=C=O)cc1F

InChIKey

FWRCOINKYLERQL-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzene, 2-fluoro-4-isocyanato-1-methyl-
2-Fluoro-4-isocyanato-1-methylbenzene
1-Fluoro-5-isocyanato-2-methylbenzene

Work with 3-Fluoro-4-methylphenyl 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

3,4-Difluorophenyl isocyanate42601-04-768 % similar Toluene diisocyanate584-84-964 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-362 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-457 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-653 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-753 % similar 5-Fluoro-o-tolyl isocyanate67191-93-951 % similar 3-Fluorophenyl isocyanate404-71-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-5-methoxybenzonitrile127667-01-0 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-3 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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