CAS RN: 50529-33-4
3-CHLORO-4-FLUOROPHENYL ISOCYANATE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-157090
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 | Hong Kong | Inquiry |
50529-33-4 / 2-chloro-1-fluoro-4-isocyanatobenzene
Basic Information
CAS
50529-33-4
Multi CAS
No
Molecular Formula
C7H3CLFNO
Molecular Weight
171.550000
Exact Mass
170.988720
InChI
InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKey
XVIPJBUXMFLHSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.19
TPSA
29.43
LogP / Solubility
WLOGP
2.45
MLOGP
2.15
XLogP3
3.5
Consensus LogP
2.7
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.03
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
Customers Also Viewed
-
-
-
N,N-diMethylpyrrolidin-3-aMine dihydrochloride
- CAS RN: 50534-42-4
- Product Code: SSC-157103
-
-
-
