3-Chloro-4-fluorophenyl isocyanate

C₇H₃ClFNOCAS 50529-33-4171.56 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₃ClFNO
Molar mass: 171.56 g/mol
Exact mass: 170.9887 Da
logP: 2.45Crippen estimate
Polar surface area: 29.4 Å²
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

50529-33-4

SMILES

C1=CC(=C(C=C1N=C=O)Cl)F

InChIKey

XVIPJBUXMFLHSI-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H

Weigh it out

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

Work with 3-Chloro-4-fluorophenyl 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 isocyanate42601-04-770 % similar 3,4-Dichlorophenyl isocyanate102-36-367 % similar 2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-467 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-359 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-658 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-257 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-654 % similar 3-Fluorophenyl isocyanate404-71-752 % similar

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

Elsewhere

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