CAS RN: 238742-91-1
4-BROMO-2-(TRIFLUOROMETHOXY)PHENYL ISOTHIOCYANATE
- Product code: SSC-116617
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 | Shanghai | Inquiry |
238742-91-1 / 4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene
Basic Information
CAS
238742-91-1
Multi CAS
No
Molecular Formula
C8H3BrF3NOS
Molecular Weight
298.080000
Exact Mass
296.907080
SMILES
C1=CC(=C(C=C1Br)OC(F)(F)F)N=C=S
InChI
InChI=1S/C8H3BrF3NOS/c9-5-1-2-6(13-4-15)7(3-5)14-8(10,11)12/h1-3H
InChIKey
VXHDHMUZXWITDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.51
TPSA
21.59
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
5.2
Consensus LogP
4.29
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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)
-1.64
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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