Int (chemical)

C₁₉H₁₃ClIN₅O₂CAS 146-68-9505.70 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₁₉H₁₃ClIN₅O₂
Molar mass: 505.70 g/mol
Exact mass: 504.9802 Da
Melting point: 229 °C
logP: 0.73Crippen estimate
Polar surface area: 77.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H228 Flammable solid14.3% of notifiers
H302 Harmful if swallowed71.4% of notifiers
H312 Harmful in contact with skin35.7% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled35.7% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, 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, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

146-68-9

SMILES

O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-]

InChIKey

JORABGDXCIBAFL-UHFFFAOYSA-M

InChI

InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1

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Names and synonyms

14 names · show all

2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride (1:1)
[2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyl-2H-tetrazolium chloride]
2H-Tetrazolium, 2-(p-iodophenyl)-3-(p-nitrophenyl)-5-phenyl-, chloride
2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride
INT
2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyltetrazolium chloride
2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazolium chloride
Iodonitro tetrazolium
Iodonitrotetrazolium violet
3-(p-Nitrophenyl)-2-(p-iodophenyl)-5-phenyltetrazolium chloride
Iodonitrotetrazolium purple
p-Iodonitrotetrazolium violet
2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium chloride
NSC 27620

Work with Int (chemical)

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

Nitro Blue Tetrazolium chloride298-83-960 % similar Tetrazolium chloride298-96-457 % similar 5-(2,4-Disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-2H-tetrazolium inner salt sodium salt (1:1)150849-52-857 % similar Tetranitro blue tetrazolium chloride1184-43-654 % similar 2,3,5-Triphenyltetrazolium bromide1096-80-648 % similar 4-Iodo-4'-nitro-1,1'-biphenyl29170-08-943 % similar 1-Iodo-4-nitrobenzene636-98-643 % similar Tetrazolium violet1719-71-743 % similar

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

Elsewhere

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