CAS RN: 688763-26-0
2-CHLORO-6-(TRIFLUOROMETHYL)PHENYLISOTHIOCYANATE
- Product code: SSC-178541
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
688763-26-0 / 1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene
Basic Information
CAS
688763-26-0
Multi CAS
No
Molecular Formula
C8H3CLF3NS
Molecular Weight
237.630000
Exact Mass
236.962683
InChI
InChI=1S/C8H3ClF3NS/c9-6-3-1-2-5(8(10,11)12)7(6)13-4-14/h1-3H
InChIKey
MUOPLEXRHZBHEU-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
51.14
TPSA
12.36
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
4.8
Consensus LogP
4.17
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26
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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