chempirical

2,5-Difluorophenyl isothiocyanate

C7H3F2NSCAS 206559-57-1171.16 g/mol

Open in Covalent MOL file
FNSF
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H3F2NS
Molar mass
171.16 g/mol
Exact mass
170.9954 Da
logP
2.70Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
206559-57-1
SMILES
C1=CC(=C(C=C1F)N=C=S)F
InChIKey
QVIDXDRFMDPVLA-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

Weigh it out

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

Work with 2,5-Difluorophenyl isothiocyanate

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

1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-364 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-764 % similar 1,4-Difluoro-2-isocyanatobenzene39718-32-663 % similar 2-Fluorophenyl isothiocyanate38985-64-758 % similar 1,3,5-Trifluoro-2-isothiocyanatobenzene206761-91-353 % similar 4-Fluorophenyl isothiocyanate1544-68-952 % similar 3-Fluorophenyl isothiocyanate404-72-852 % similar 2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-446 % similar

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

Same formula

3,4-Difluorophenyl isothiocyanate113028-75-4 2,4-Difluoro-1-isothiocyanatobenzene141106-52-7 2,6-Difluorophenyl isothiocyanate207974-17-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook