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CAS 10224-18-7 2,2-Bis(4-isocyanatophenyl)hexafluoropropane molecular structure lightbox
CAS RN: 10224-18-7

2,2-Bis(4-isocyanatophenyl)hexafluoropropane

  • Product code: SSC-003529
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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: ≥95%
  • 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 10224-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

10224-18-7 / 1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-yl]-4-isocyanatobenzene

2,2-Bis(4-isocyanatophenyl)hexafluoropropane | DTXSID10371096 | RefChem:243034

Standard CAS: 10224-18-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10224-18-7
Multi CAS
No
Molecular Formula
C17H8F6N2O2
Molecular Weight
386.250000
Exact Mass
386.048996
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)(C(F)(F)F)C(F)(F)F)N=C=O
InChI
InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)24-9-26)12-3-7-14(8-4-12)25-10-27/h1-8H
InChIKey
QIPLQPPNURSGKC-UHFFFAOYSA-N
Synonyms
2,2-Bis(4-isocyanatophenyl)hexafluoropropane DTXSID10371096 RefChem:243034 DTXCID20322130 670-975-0

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
81.34
TPSA
58.86

LogP / Solubility

WLOGP
5.03
MLOGP
4.45
XLogP3
7.5
Consensus LogP
5.66
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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