chempirical

3,4-Difluorophenyl isocyanate

C7H3F2NOCAS 42601-04-7155.10 g/mol

Open in Covalent MOL file
NOFF
Aryl halideIsocyanate

Properties

Molecular formula
C7H3F2NO
Molar mass
155.10 g/mol
Exact mass
155.0183 Da
logP
1.93Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42601-04-7
SMILES
C1=CC(=C(C=C1N=C=O)F)F
InChIKey
YBWJVFMNWMLZEN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

Weigh it out

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

Work with 3,4-Difluorophenyl 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-Chloro-4-fluorophenyl isocyanate50529-33-470 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-268 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-664 % similar 3,4-Difluorophenyl isothiocyanate113028-75-460 % similar 3-Fluorophenyl isocyanate404-71-757 % similar p-Phenylene diisocyanate104-49-456 % similar 1,3-Diisocyanatobenzene123-61-556 % similar 4-Fluorophenyl isocyanate1195-45-555 % similar

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

Same formula

2,6-Difluoro-4-hydroxybenzonitrile123843-57-2 2,3-Difluoro-4-hydroxybenzonitrile126162-38-7 3,5-Difluoro-4-hydroxy-benzonitrile2967-54-6 1,4-Difluoro-2-isocyanatobenzene39718-32-6 2,4-Difluorophenyl isocyanate59025-55-7 2,6-Difluorophenyl isocyanate65295-69-4

Elsewhere

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