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CAS 658-98-0 3-Chloro-4-Fluorobenzyl Cyanide molecular structure lightbox
CAS RN: 658-98-0

3-Chloro-4-Fluorobenzyl Cyanide

  • Product code: SSC-175446
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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: 1
  • 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 658-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen 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

658-98-0 / 2-(3-chloro-4-fluorophenyl)acetonitrile

Standard CAS: 658-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
658-98-0
Multi CAS
No
Molecular Formula
C8H5CLFN
Molecular Weight
169.580000
Exact Mass
169.009455
InChI
InChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChIKey
GAUHFGRZXPVMQD-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
40.73
TPSA
23.79

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-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

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