CAS RN: 31938-07-5
3-Bromobenzyl Cyanide
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.20260308 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTB1929
- Purity/Analytical Methods: >98.0%(GC)
31938-07-5 / 2-(3-bromophenyl)acetonitrile
Basic Information
CAS
31938-07-5
Multi CAS
Yes
Molecular Formula
BC8H6Rn
Molecular Weight
196.040000
Exact Mass
194.968360
InChI
InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey
UUZYFBXKWIQKTF-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
43.46
TPSA
23.79
LogP / Solubility
WLOGP
2.52
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.13
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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2-Bromobenzyl Cyanide
- CAS RN: 19472-74-3
- Product Code: ICTB1928
- Purity/Analytical method: >98.0%(GC)
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