1-Iodo-2-isocyanatobenzene

C₇H₄INOCAS 128255-31-2245.02 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₄INO
Molar mass: 245.02 g/mol
Exact mass: 244.9338 Da
logP: 2.26Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

128255-31-2

SMILES

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

InChIKey

VVNMGFXOVZRKQF-UHFFFAOYSA-N

InChI

InChI=1S/C7H4INO/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.

Names and synonyms

1 names

2-Iodophenyl isocyanate

Work with 1-Iodo-2-isocyanatobenzene

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

2-Methylphenyl isocyanate614-68-659 % similar 2-Iodophenyl isothiocyanate98041-44-259 % similar 2-Bromophenyl isocyanate1592-00-355 % similar 1,5-Naphthalene diisocyanate3173-72-654 % similar 2-Fluorophenyl isocyanate16744-98-253 % similar 2-Chlorophenyl isocyanate3320-83-053 % similar 2-Biphenyl isocyanate17337-13-252 % similar 2-Isocyanatobenzonitrile42066-86-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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