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CAS 194853-86-6 4-Fluoro-2-(trifluoromethyl)benzonitrile molecular structure lightbox
CAS RN: 194853-86-6

4-Fluoro-2-(trifluoromethyl)benzonitrile

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250628 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 100g In stock Inquiry
Batchno.20260625 1g In stock Inquiry
Batchno.20250903 25g In stock Inquiry
Batchno.20250822 5g In stock Inquiry
  • Product code: SSC-091899
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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: 5g, 10g, 25g, 100g
  • Available purity: >98%
  • 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 194853-86-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 0 Out of Stock Hong Kong Inquiry
10g >98% 0 Out of Stock Hong Kong Inquiry
25g >98% 0 Out of Stock Shanghai Inquiry
100g >98% 0 Out of Stock Beijing Inquiry

194853-86-6 / 4-fluoro-2-(trifluoromethyl)benzonitrile

Standard CAS: 194853-86-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
194853-86-6
Multi CAS
No
Molecular Formula
C8H3F4N
Molecular Weight
189.110000
Exact Mass
189.020162
SMILES
C1=CC(=C(C=C1F)C(F)(F)F)C#N
InChI
InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKey
LCCPQUYXMFXCAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
36.12
TPSA
23.79

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-1.95

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (91.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (75%): 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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