3-Fluorophenyl isothiocyanate

C₇H₄FNSCAS 404-72-8153.17 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
Boiling point: 227 °C
logP: 2.56Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H314 Causes severe skin burns and eye damage97.9% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H335 May cause respiratory irritation89.4% of notifiers

Aggregated from 47 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, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

404-72-8

SMILES

Fc1cccc(N=C=S)c1

InChIKey

HDBACITVPQEAGG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-fluoro-3-isothiocyanato-
Isothiocyanic acid, m-fluorophenyl ester
1-Fluoro-3-isothiocyanatobenzene
m-Fluorophenyl isothiocyanate
NSC 78432

Work with 3-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Fluorophenyl isocyanate404-71-762 % similar 3-Chlorophenyl isothiocyanate2392-68-960 % similar 3-Bromophenyl isothiocyanate2131-59-158 % similar 3-Iodophenylisothiocyanate3125-73-358 % similar m-Tolylisothiocyanate621-30-758 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-358 % similar Phenyl isothiocyanate103-72-056 % similar 3,4-Difluorophenyl isothiocyanate113028-75-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluorobenzothiazole1123-98-4 4-Fluorophenyl isothiocyanate1544-68-9 2-Fluorophenyl isothiocyanate38985-64-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook