CAS RN: 612-13-5
2-Cyanobenzyl Chloride
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260108 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: ICTC2656
- Purity/Analytical Methods: >98.0%(GC)
612-13-5 / 2-(chloromethyl)benzonitrile
Basic Information
CAS
612-13-5
Multi CAS
Yes
Molecular Formula
C8H6CLN
Molecular Weight
151.590000
Exact Mass
151.018877
InChI
InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey
ZSHNOXOGXHXLAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.71
TPSA
23.79
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
