2-Iodophenyl isothiocyanate

C₇H₄INSCAS 98041-44-2261.08 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₄INS
Molar mass: 261.08 g/mol
Exact mass: 260.9109 Da
logP: 3.03Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.6% of notifiers
H312 Harmful in contact with skin11.6% of notifiers
H314 Causes severe skin burns and eye damage11.6% of notifiers
H315 Causes skin irritation88.4% of notifiers
H319 Causes serious eye irritation90.7% of notifiers
H332 Harmful if inhaled11.6% of notifiers
H335 May cause respiratory irritation90.7% of notifiers

Aggregated from 43 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

98041-44-2

SMILES

C1=CC=C(C(=C1)N=C=S)I

InChIKey

ODOTYLQYSDVPMA-UHFFFAOYSA-N

InChI

InChI=1S/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

Weigh it out

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

Work with 2-Iodophenyl 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

1-Iodo-2-isocyanatobenzene128255-31-259 % similar 2-Methylphenyl isothiocyanate614-69-759 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-055 % similar 2-Chlorophenyl isothiocyanate2740-81-053 % similar 2-Fluorophenyl isothiocyanate38985-64-753 % similar 2-Biphenyl isothiocyanate19394-61-752 % similar 1-Naphthyl isothiocyanate551-06-452 % similar 2,3-Dimethylphenyl isothiocyanate1539-20-448 % similar

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

Same formula

4-Iodophenylisothiocyanate2059-76-9 3-Iodophenylisothiocyanate3125-73-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook