2,5-Difluorophenyl isothiocyanate

C₇H₃F₂NSCAS 206559-57-1171.16 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃F₂NS
Molar mass: 171.16 g/mol
Exact mass: 170.9954 Da
logP: 2.70Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed13.3% of notifiers
H312 Harmful in contact with skin13.3% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H332 Harmful if inhaled13.3% of notifiers

Aggregated from 45 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

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 5-Fluoro-o-tolyl Isothiocyanate175205-39-764 % similar 1,4-Difluoro-2-isocyanatobenzene39718-32-663 % similar 4-Fluoro-2-methylphenyl isothiocyanate52317-97-259 % 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

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