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CAS 12190-71-5 iodine molecular structure lightbox
CAS RN: 12190-71-5

iodine

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Batchno.20250101 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei, Guangdong Inquiry
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Batchno.20251212 500ml In stock Shanghai, Shandong Inquiry
  • 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
No
Molecular Formula
I2
Molecular Weight
253.808900
Exact Mass
253.808950
SMILES
II
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
2
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
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1

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
8
Packing Group
III

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