CAS RN: 626-17-5
Isophthalonitrile
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
- Product code: SSC-171830
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 | Hong Kong | Inquiry |
626-17-5 / benzene-1,3-dicarbonitrile
Basic Information
CAS
626-17-5
Multi CAS
No
Molecular Formula
C8H4N2
Molecular Weight
128.130000
Exact Mass
128.037448
InChI
InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N
Physical Properties
Melting Point
324 °F (Sublimes) (NIOSH, 2024)
162 °C
324 °F (sublimes)
324 °F (Sublimes)
Boiling Point
Sublimes (NIOSH, 2024)
Sublimes
Density
4.42 (NIOSH, 2024) - Denser than water; will sink
1.3 g/cm³
4.42
Physical Description
M-phthalodinitrile appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.
Dry Powder
Needle-like, colorless to white, crystalline, flaky solid with an almond-like odor; [NIOSH]
COLOURLESS-TO-WHITE CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.
Needle-like, colorless to white, crystalline, flaky solid with an almond-like odor.
Appearance
NEEDLES FROM ALCOHOL
Needle-like, colorless to white, crystalline, flaky solid.
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
0.8
Consensus LogP
1.16
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
