2,4-Difluorobenzenethiol

C₆H₄F₂SCAS 1996-44-7146.15 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₆H₄F₂S
Molar mass: 146.15 g/mol
Exact mass: 146.0002 Da
logP: 2.25Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor97.8% of notifiers
H302 Harmful if swallowed15.2% of notifiers
H312 Harmful in contact with skin15.2% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H332 Harmful if inhaled15.2% of notifiers
H335 May cause respiratory irritation13% of notifiers

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

1996-44-7

SMILES

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

InChIKey

BICHBFCGCJNCAT-UHFFFAOYSA-N

InChI

InChI=1S/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

Weigh it out

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

Names and synonyms

1 names

2,4-Difluorobenzene-1-thiol

Work with 2,4-Difluorobenzenethiol

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

1,2,4-Trifluorobenzene367-23-757 % similar 2-Chloro-4-fluorothiophenol175277-99-356 % similar 1-Chloro-2,4-difluorobenzene1435-44-548 % similar 2,4-Difluoro-1-iodobenzene2265-93-248 % similar 1-Bromo-2,4-difluorobenzene348-57-248 % similar 2,4-Difluoroaniline367-25-948 % similar 2,4-Difluorophenol367-27-148 % similar 2,4-Difluoro-1-methylbenzene452-76-648 % similar

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

Same formula

3,4-Difluorothiophenol60811-24-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook