CAS 12190-71-5 iodine molecular structure

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CAS RN: 12190-71-5

iodine

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Product code: starshine_CAS12190-71-5
Purity/Analytical Methods: >99.0%

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12190-71-5 / molecular iodine

Standard CAS: 12190-71-5 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

12190-71-5

Multi CAS

Molecular Formula

Molecular Weight

253.808900

Exact Mass

253.808950

SMILES

InChI

InChI=1S/I2/c1-2

InChIKey

PNDPGZBMCMUPRI-UHFFFAOYSA-N

Physical Properties

Melting Point

236 °F (NIOSH, 2024) 113.7 °C 113.6 °C 114 °C 236 °F

Boiling Point

365 °F at 760 mmHg (NIOSH, 2024) 184.4 °C 184 °C 365 °F

Density

4.93 (NIOSH, 2024) - Denser than water; will sink Sp gr = 4.93 (solid at 20 °C); density of the gas: 11.27 g/L Density at 101.3 kPa: 3.96 at 120 °C (liquid) Relative density (water = 1): 4.9 4.93

Physical Description

Violet-black crystals with a metallic luster and a sharp odor. Mp: 133.5 °C, bp: 185 °C. Emits toxic vapor at room conditions; vapor becomes visibly purple when its concentration builds up in a confined space. Nearly insoluble in water but very soluble in aqueous solutions of iodides. Water or Solvent Wet Solid; Other Solid; Pellets or Large Crystals Violet solid with a sharp, characteristic odor; [NIOSH] Iodide salts are white powders; [ACGIH] Solid BLUISH BLACK OR DARK PURPLE CRYSTALS WITH PUNGENT ODOUR.

Appearance

Bluish-black scales or plates; diatomic; violet vapor Rhombic, violet-black crystals with metallic luster Bluish-black, lustrous solid Violet solid. Heavy, grayish-black plates or granules having a metallic luster

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Molar refractivity

28.04

TPSA

0.0000

LogP / Solubility

WLOGP

1.77

MLOGP

1.57

XLogP3

1.7

Consensus LogP

1.68

Log S (ESOL)

-2.53

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.92

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.78

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard Health Hazard Acute Toxic

Signal

Warning Danger

GHS Hazard Statements

H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H332: Harmful if inhaled [Warning Acute toxicity, inhalation] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H302+H312+H332 (24.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (40.5%): Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statement Codes

P261, P271, P273, P280, P302+P352, P304+P340, P317, P321, P362+P364, P391, and P501 P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P260, P261, P264, P264+P265, P270, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Class/Division

Packing Group

III