CAS RN: 130723-54-5
3-Iodobenzyl Cyanide
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: SSC-037297
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
130723-54-5 / 2-(3-iodophenyl)acetonitrile
Basic Information
CAS
130723-54-5
Multi CAS
No
Molecular Formula
C8H6IN
Molecular Weight
243.040000
Exact Mass
242.954500
SMILES
C1=CC(=CC(=C1)I)CC#N
InChI
InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey
LVOKGAHCTHNWIL-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
48.48
TPSA
23.79
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H319 (87%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501
