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CAS 222978-02-1 2-FLUORO-4-(HYDROXYMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 222978-02-1

2-FLUORO-4-(HYDROXYMETHYL)BENZONITRILE

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260212 100mg In stock Inquiry
Batchno.20250413 1g In stock Inquiry
Batchno.20250826 250mg In stock Inquiry
Batchno.20251106 25g In stock Inquiry
Batchno.20260503 50mg In stock Inquiry
Batchno.20260501 5g In stock Inquiry
  • Product code: SSC-108534
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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 222978-02-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

222978-02-1 / 2-fluoro-4-(hydroxymethyl)benzonitrile

Standard CAS: 222978-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222978-02-1
Multi CAS
No
Molecular Formula
C8H6FNO
Molecular Weight
151.140000
Exact Mass
151.043342
SMILES
C1=CC(=C(C=C1CO)F)C#N
InChI
InChI=1S/C8H6FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,11H,5H2
InChIKey
WLQHJQUGYACADR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.04
TPSA
44.02

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
0.9
Consensus LogP
1.04
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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