CAS RN: 404-71-7
3-Fluorophenyl Isocyanate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-148565
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: 10g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
404-71-7 / 1-fluoro-3-isocyanatobenzene
Basic Information
CAS
404-71-7
Multi CAS
Yes
Molecular Formula
C7FH4NO
Molecular Weight
137.110000
Exact Mass
137.027692
InChI
InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
RIKWVZGZRYDACA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.18
TPSA
29.43
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
2.8
Consensus LogP
2.05
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.28
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
-
-
-
-
2-Chloro-5-(trifluoromethyl)phenyl Isocyanate
- CAS RN: 50528-86-4
- Product Code: SSC-157089
-
-
