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CAS 766-84-7 3-Chlorobenzonitrile molecular structure lightbox
CAS RN: 766-84-7

3-Chlorobenzonitrile

  • Product code: SSC-186034
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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: 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • 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 766-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 2 In Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

766-84-7 / 3-chlorobenzonitrile

Standard CAS: 766-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
766-84-7
Multi CAS
No
Molecular Formula
C7H4CLN
Molecular Weight
137.560000
Exact Mass
137.003227
InChI
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
WBUOVKBZJOIOAE-UHFFFAOYSA-N

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
1.7
Consensus LogP
1.95
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

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