CAS RN: 23165-29-9
3,5-Bis(trifluoromethyl)phenyl Isothiocyanate
- Product code: SSC-112713
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
23165-29-9 / 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
Basic Information
CAS
23165-29-9
Multi CAS
No
Molecular Formula
C9H3F6NS
Molecular Weight
271.180000
Exact Mass
270.989039
SMILES
C1=C(C=C(C=C1C(F)(F)F)N=C=S)C(F)(F)F
InChI
InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey
FXOSSGVJGGNASE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.13
TPSA
12.36
LogP / Solubility
WLOGP
4.46
MLOGP
3.93
XLogP3
5.7
Consensus LogP
4.7
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
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
