CAS RN: 623-03-0
4-Chlorobenzonitrile
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-171392
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: 25g, 100g, 500g, 1000g
- Available purity: >98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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623-03-0 / 4-chlorobenzonitrile
Basic Information
CAS
623-03-0
Multi CAS
No
Molecular Formula
C7H4CLN
Molecular Weight
137.560000
Exact Mass
137.003227
InChI
InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey
GJNGXPDXRVXSEH-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
White crystalline powder; Slightly soluble in water
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
36.17
TPSA
23.79
LogP / Solubility
WLOGP
2.21
MLOGP
1.94
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
