4-Iodophenylisothiocyanate

C7H4INSCAS 2059-76-9261.08 g/mol

Open in Covalent MOL file
NSI
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4INS
Molar mass
261.08 g/mol
Exact mass
260.9109 Da
logP
3.03Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
2059-76-9
SMILES
C1=CC(=CC=C1N=C=S)I
InChIKey
SNLGBRZZFRSXHA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4INS/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

1 names
  • 4-Iodophenyl isothiocyanate

Work with 4-Iodophenylisothiocyanate

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-Isothiocyanatobenzenamine15191-25-056 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar 4-Chlorophenyl isothiocyanate2131-55-756 % similar p-Tolyl isothiocyanate622-59-356 % similar 4-Cyanophenyl isothiocyanate2719-32-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Iodophenylisothiocyanate3125-73-3 2-Iodophenyl isothiocyanate98041-44-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook