2,3,5,6-Tetrafluorophenyl isothiocyanate

C₇HF₄NSCAS 207981-49-5207.15 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇HF₄NS
Molar mass: 207.15 g/mol
Exact mass: 206.9766 Da
logP: 2.98Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

207981-49-5

SMILES

C1=C(C(=C(C(=C1F)F)N=C=S)F)F

InChIKey

QUNNLKBODYSOQL-UHFFFAOYSA-N

InChI

InChI=1S/C7HF4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H

Weigh it out

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

Work with 2,3,5,6-Tetrafluorophenyl 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2,3,5,6-Tetrafluorophenyl isothiocyanate20925-31-9

Similar compounds

Pentafluorophenylisothiocyanate35923-79-664 % similar 1,3,5-Trifluoro-2-isothiocyanatobenzene206761-91-359 % similar 2,6-Difluorophenyl isothiocyanate207974-17-255 % similar 3,4-Difluorophenyl isothiocyanate113028-75-447 % similar 2,4-Difluoro-1-isothiocyanatobenzene141106-52-744 % similar 2,5-Difluorophenyl isothiocyanate206559-57-144 % similar Pentafluorobenzene363-72-444 % similar 2-Fluorophenyl isothiocyanate38985-64-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook