CAS RN: 91-15-6
Phthalonitrile
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-203755
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: 500g
- 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 |
|---|---|---|---|---|
| 500g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
91-15-6 / benzene-1,2-dicarbonitrile
Basic Information
CAS
91-15-6
Multi CAS
Yes
Molecular Formula
C8H4N2
Molecular Weight
128.130000
Exact Mass
128.037448
InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
InChIKey
XQZYPMVTSDWCCE-UHFFFAOYSA-N
Physical Properties
Melting Point
138 °C
141 °C
Boiling Point
304.5 °C
Density
1.238 g/cu cm
1.24 g/cm³
Physical Description
Beige solid; [Hawley] Off-white or beige powder;
YELLOW CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.
Appearance
NEEDLES FROM WATER OR PETROLEUM ETHER
Buff-colored crystals
Faint grayish yellow
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
35.87
TPSA
47.58
LogP / Solubility
WLOGP
1.43
MLOGP
1.25
XLogP3
1
Consensus LogP
1.23
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
