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CAS 1189097-36-6 Potassium3-iodophenyltrifluoroborate molecular structure lightbox
CAS RN: 1189097-36-6

Potassium3-iodophenyltrifluoroborate

  • Product code: SSC-019127
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1189097-36-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1189097-36-6 / potassium trifluoro-(3-iodophenyl)boranuide

Potassium 3-iodophenyltrifluoroborate | RefChem:867602 | 806-583-5

Standard CAS: 1189097-36-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189097-36-6
Multi CAS
No
Molecular Formula
C6H4BF3IK
Molecular Weight
309.910000
Exact Mass
309.903990
SMILES
[B-](C1=CC(=CC=C1)I)(F)(F)F.[K+]
InChI
InChI=1S/C6H4BF3I.K/c8-7(9,10)5-2-1-3-6(11)4-5;/h1-4H;/q-1;+1
InChIKey
OREURDWJZUTVFM-UHFFFAOYSA-N
Synonyms
Potassium 3-iodophenyltrifluoroborate RefChem:867602 806-583-5 MFCD09800739 potassium;trifluoro-(3-iodophenyl)boranuide

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
47.87
TPSA
0.0000

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.56
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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