2,4-Difluoro-1-isothiocyanatobenzene

C₇H₃F₂NSCAS 141106-52-7171.16 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 swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H314 Causes severe skin burns and eye damage13% of notifiers
H315 Causes skin irritation87% of notifiers
H319 Causes serious eye irritation87% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation84.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

141106-52-7

SMILES

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

InChIKey

ABGGPKIFVAIRGU-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H

Weigh it out

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

Names and synonyms

1 names

2,4-Difluorophenyl isothiocyanate

Work with 2,4-Difluoro-1-isothiocyanatobenzene

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

4-Fluoro-2-methylphenyl isothiocyanate52317-97-264 % similar 2,4-Difluorophenyl isocyanate59025-55-763 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-359 % similar 5-Fluoro-o-tolyl Isothiocyanate175205-39-759 % similar 1,3,5-Trifluoro-2-isothiocyanatobenzene206761-91-358 % similar 2-Fluorophenyl isothiocyanate38985-64-758 % 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 2,5-Difluorophenyl isothiocyanate206559-57-1 2,6-Difluorophenyl isothiocyanate207974-17-2

Elsewhere

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