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CAS 101066-87-9 4-Iodo-2-(trifluoromethyl)benzonitrile molecular structure lightbox
CAS RN: 101066-87-9

4-Iodo-2-(trifluoromethyl)benzonitrile

Product Availability

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250109 100g Out of stock Inquiry
Batchno.20260305 1g In stock Inquiry
Batchno.20260628 250mg In stock Inquiry
Batchno.20250603 25g In stock Inquiry
Batchno.20260418 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250415 250mg / 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shandong, Shanghai 5-7 business days Inquiry
  • Product code: SSC-001916
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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: 100g
  • 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 101066-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

101066-87-9 / 4-iodo-2-(trifluoromethyl)benzonitrile

4-Iodo-2-(trifluoromethyl)benzonitrile | DTXSID10584886 | RefChem:293510

Standard CAS: 101066-87-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101066-87-9
Multi CAS
Yes
Molecular Formula
C8H3F3IN
Molecular Weight
297.020000
Exact Mass
296.926230
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)C#N
InChI
InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
InChIKey
RBRTXKYFMXVIER-UHFFFAOYSA-N
Synonyms
4-Iodo-2-(trifluoromethyl)benzonitrile DTXSID10584886 RefChem:293510 DTXCID10535651 625-680-1

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
48.88
TPSA
23.79

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (95.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (95.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
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, P403+P233, P405, and P501

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