4-Fluorophenyl isothiocyanate

C₇H₄FNSCAS 1544-68-9153.17 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₄FNS
Molar mass: 153.17 g/mol
Exact mass: 153.0048 Da
Melting point: 23.5–25.5 °C
Boiling point: 222–226 °C (at 740 Torr)
logP: 2.56Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage97.8% of notifiers
H317 May cause an allergic skin reaction87% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled87% of notifiers

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

Precautionary statements

P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501

Identifiers

CAS number

1544-68-9

SMILES

Fc1ccc(N=C=S)cc1

InChIKey

NFIUJHJMCQQYDL-UHFFFAOYSA-N

InChI

InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-fluoro-4-isothiocyanato-
Isothiocyanic acid, p-fluorophenyl ester
1-Fluoro-4-isothiocyanatobenzene
p-Fluorophenyl isothiocyanate
NSC 78433
1-Isothiocyanato-4-fluorobenzene

Work with 4-Fluorophenyl 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

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Fluorophenyl isocyanate1195-45-556 % similar 4-Isothiocyanatobenzenamine15191-25-056 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar 4-Iodophenylisothiocyanate2059-76-956 % similar 4-Chlorophenyl isothiocyanate2131-55-756 % similar p-Tolyl isothiocyanate622-59-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluorobenzothiazole1123-98-4 2-Fluorophenyl isothiocyanate38985-64-7 3-Fluorophenyl isothiocyanate404-72-8

Elsewhere

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