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CAS 658-99-1 3,4-Difluorophenylacetonitrile molecular structure lightbox
CAS RN: 658-99-1

3,4-Difluorophenylacetonitrile

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250921 1g In stock Inquiry
Batchno.20260410 25g Out of stock Inquiry
Batchno.20250208 5g In stock Inquiry
  • Product code: SSC-175447
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 658-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 2 In Stock Shanghai Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

658-99-1 / 2-(3,4-difluorophenyl)acetonitrile

Standard CAS: 658-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
658-99-1
Multi CAS
No
Molecular Formula
C8F2H5N
Molecular Weight
153.130000
Exact Mass
153.039005
InChI
InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey
GNPYERUNJMDEFQ-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
1
Molar refractivity
35.68
TPSA
23.79

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately 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)
-2.21

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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