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CAS 1897-53-6 2-FLUOROTEREPHTHALONITRILE molecular structure lightbox
CAS RN: 1897-53-6

2-FLUOROTEREPHTHALONITRILE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250207 1g In stock Inquiry
Batchno.20260101 250mg In stock Inquiry
Batchno.20250330 50mg In stock Inquiry
Batchno.20260103 5g In stock Inquiry
  • Product code: SSC-088843
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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 1897-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1897-53-6 / 2-fluorobenzene-1,4-dicarbonitrile

Standard CAS: 1897-53-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1897-53-6
Multi CAS
No
Molecular Formula
C8H3FN2
Molecular Weight
146.120000
Exact Mass
146.028026
SMILES
C1=CC(=C(C=C1C#N)F)C#N
InChI
InChI=1S/C8H3FN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H
InChIKey
DULBJBXBNLVFBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
35.83
TPSA
47.58

LogP / Solubility

WLOGP
1.57
MLOGP
1.37
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-2.5

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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] H332 (100%): 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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