CAS RN: 50528-86-4
2-Chloro-5-(trifluoromethyl)phenyl Isocyanate
- Product code: SSC-157089
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
50528-86-4 / 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
Basic Information
CAS
50528-86-4
Multi CAS
No
Molecular Formula
C8H3CLF3NO
Molecular Weight
221.560000
Exact Mass
220.985526
InChI
InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey
WEPYOPYMWSHRIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.24
TPSA
29.43
LogP / Solubility
WLOGP
3.33
MLOGP
2.93
XLogP3
4.2
Consensus LogP
3.49
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.71
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
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4-(Trifluoromethyl)phenyl Isocyanate
- CAS RN: 1548-13-6
- Product Code: ICTT2403
- Purity/Analytical method: >98.0%(GC)
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